Didecyldimethylammonium

Identification

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Name
Didecyldimethylammonium
Accession Number
DB04221  (EXPT00009, DB11287)
Type
Small Molecule
Groups
Approved, Experimental
Description
Not Available
Structure
Thumb
Synonyms
  • Didecyl-dimethyl-ammonium
  • Didecyldimethylammonium cation
  • Didecyldimethylammonium ion
  • Didecyldimonium
Product Ingredients
IngredientUNIICASInChI Key
Didecyldimethylammonium chlorideJXN40O9Y9B7173-51-5RUPBZQFQVRMKDG-UHFFFAOYSA-M
Mixture Products
NameIngredientsDosageRouteLabellerMarketing StartMarketing End
BioprepDidecyldimethylammonium chloride (.5 %) + Chlorhexidine gluconate (1 %)SoapTopicalLarose & Fils Ltee1984-12-312005-03-23Canada
BioprepDidecyldimethylammonium chloride (.5 %) + Chlorhexidine gluconate (1 %)SoapTopicalProduits Sani Professionel Ltee1984-12-311996-09-09Canada
Bioprep LiqDidecyldimethylammonium chloride (.5 %) + Chlorhexidine gluconate (.1 %) + Isopropyl alcohol (5 %)LiquidTopicalJ.C. Sani Care Inc.1992-12-311997-08-14Canada
Quick Defense 4m Disinfectant WipesDidecyldimethylammonium chloride (0.0545 %) + Benzalkonium chloride (0.1212 %) + Dioctyldimonium chloride (0.0364 %) + Quaternium-24 (0.0909 %)ClothState Industrial Products2017-06-30Not applicableCanada
Septi-sanDidecyldimethylammonium chloride (0.5 %) + Chlorhexidine gluconate (1 %)LotionTopicalAvmor Ltd1997-07-172004-07-30Canada
Shunfa Anti-Bacteria SpraDidecyldimethylammonium (3 mg/1000mg) + Benzalkonium bromide (3 mg/1000mg) + Borneol (4 mg/1000mg) + Triclosan (3 mg/1000mg)SprayTopicalChengdu Shunfa Disinfection And Washing Technology Co Ltd2005-10-30Not applicableUs
Soft Care Antiseptic Hand SoapDidecyldimethylammonium chloride (.75 %) + Chlorhexidine gluconate (.5 %)SoapTopicalS. C. Johnson & Son, Inc.1982-12-311996-09-13Canada
Categories
UNII
Z7F472XQPA
CAS number
20256-56-8
Weight
Average: 326.6232
Monoisotopic: 326.378675541
Chemical Formula
C22H48N
InChI Key
JGFDZZLUDWMUQH-UHFFFAOYSA-N
InChI
InChI=1S/C22H48N/c1-5-7-9-11-13-15-17-19-21-23(3,4)22-20-18-16-14-12-10-8-6-2/h5-22H2,1-4H3/q+1
IUPAC Name
bis(decyl)dimethylazanium
SMILES
CCCCCCCCCC[N+](C)(C)CCCCCCCCCC

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UCyclopropane mycolic acid synthase 2Not AvailableMycobacterium tuberculosis
Additional Data Available
Adverse Effects

Comprehensive structured data on known drug adverse effects with statistical prevalence. MedDRA and ICD10 ids are provided for adverse effect conditions and symptoms.

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Additional Data Available
Contraindications

Structured data covering drug contraindications. Each contraindication describes a scenario in which the drug is not to be used. Includes restrictions on co-administration, contraindicated populations, and more.

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Additional Data Available
Blackbox Warnings

Structured data representing warnings from the black box section of drug labels. These warnings cover important and dangerous risks, contraindications, or adverse effects.

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Absorption
Not Available
Volume of distribution
Not Available
Protein binding
Not Available
Metabolism
Not Available
Route of elimination
Not Available
Half life
Not Available
Clearance
Not Available
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
16958
PubChem Substance
46504890
ChemSpider
16067
ChEMBL
CHEMBL1182247
HET
10A
Wikipedia
Didecyldimethylammonium_chloride
ATC Codes
D08AJ06 — Didecyldimethylammonium chloride
PDB Entries
1kph / 1kpi

Clinical Trials

Clinical Trials
Not Available

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
FormRouteStrength
LiquidTopical
Cloth
LotionTopical
SprayTopical
SoapTopical
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility3.91e-06 mg/mLALOGPS
logP4.54ALOGPS
logP4.01ChemAxon
logS-8ALOGPS
Physiological Charge1ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 Å2ChemAxon
Rotatable Bond Count18ChemAxon
Refractivity118.86 m3·mol-1ChemAxon
Polarizability47.15 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.9316
Blood Brain Barrier+0.9507
Caco-2 permeable+0.7072
P-glycoprotein substrateSubstrate0.5383
P-glycoprotein inhibitor INon-inhibitor0.9627
P-glycoprotein inhibitor IINon-inhibitor0.801
Renal organic cation transporterNon-inhibitor0.5818
CYP450 2C9 substrateNon-substrate0.8615
CYP450 2D6 substrateNon-substrate0.6827
CYP450 3A4 substrateNon-substrate0.5266
CYP450 1A2 substrateNon-inhibitor0.8361
CYP450 2C9 inhibitorNon-inhibitor0.9569
CYP450 2D6 inhibitorNon-inhibitor0.9235
CYP450 2C19 inhibitorNon-inhibitor0.9237
CYP450 3A4 inhibitorNon-inhibitor0.9896
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9795
Ames testNon AMES toxic0.9608
CarcinogenicityCarcinogens 0.7426
BiodegradationReady biodegradable0.6956
Rat acute toxicity2.8056 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.7692
hERG inhibition (predictor II)Inhibitor0.5
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as tetraalkylammonium salts. These are organonitrogen compounds containing a quaternary ammonium substituted with four alkyl chains.
Kingdom
Organic compounds
Super Class
Organic nitrogen compounds
Class
Organonitrogen compounds
Sub Class
Quaternary ammonium salts
Direct Parent
Tetraalkylammonium salts
Alternative Parents
Organopnictogen compounds / Organic salts / Hydrocarbon derivatives / Amines / Organic cations
Substituents
Tetraalkylammonium salt / Organopnictogen compound / Hydrocarbon derivative / Organic salt / Amine / Organic cation / Aliphatic acyclic compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Mycobacterium tuberculosis
Pharmacological action
Unknown
General Function
Catalyzes the formation of trans cyclopropanated ketomycolate or methoxymycolate through the conversion of a double bond to a cyclopropane ring at the proximal position of an oxygenated mycolic acid via the transfer of a methylene group from S-adenosyl-L-methionine. In the absence of MmaA2, CmaA2 has a non-specific cis-cyclopropanating activity and is able to catalyze the conversion of a double bond to a cis cyclopropane ring at the distal position of an alpha mycolic acid. Cyclopropanated mycolic acids are key factors participating in cell envelope permeability, host immunomodulation and persistence.
Specific Function
Cyclopropane-fatty-acyl-phospholipid synthase activity
Gene Name
cmaA2
Uniprot ID
P9WPB5
Uniprot Name
Cyclopropane mycolic acid synthase 2
Molecular Weight
34659.795 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423]

Drug created on June 13, 2005 07:24 / Updated on August 02, 2019 07:30