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targets (2)
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Identification
Name Cetyl-Trimethyl-Ammonium
Accession Number DB01718 (EXPT00048)
Type small molecule
Groups experimental
Description Not Available
Structure Thumb
Download: MOL | SDF | SMILES | InChI
Display: 2D Structure | 3D Structure
Synonyms Not Available
Brand names Not Available
Brand name mixtures Not Available
Categories
  • Anti-Infective Agents, Local
  • Surface-Active Agents
  • Detergents
CAS number 57-09-0
Weight Average: 284.5435
Monoisotopic: 284.331725349
Chemical Formula C19H42N
InChI Key InChIKey=RLGQACBPNDBWTB-UHFFFAOYSA-N
InChI
InChI=1S/C19H42N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4/h5-19H2,1-4H3/q+1
Plain Text
IUPAC Name
hexadecyltrimethylazanium
SMILES
CCCCCCCCCCCCCCCC[N+](C)(C)C
Plain Text
Mass Spec Not Available
Taxonomy
Kingdom Not Available
Classes Not Available
Substructures Not Available
Pharmacology
Indication Not Available
Pharmacodynamics Not Available
Mechanism of action Not Available
Absorption Not Available
Volume of distribution Not Available
Protein binding Not Available
Metabolism
Route of elimination Not Available
Half life Not Available
Clearance Not Available
Toxicity Not Available
Affected organisms Not Available
Pathways Not Available
Pharmacoeconomics
Manufacturers Not Available
Packagers Not Available
Dosage forms Not Available
Prices Not Available
Patents Not Available
Properties
State solid
Melting point 240 oC
Experimental Properties
Property Value Source
water solubility 100 mg/mL [MERCK INDEX (1996)] PhysProp
Predicted Properties
Property Value Source
water solubility 5.24e-06 g/l ALOGPS
logP 2.48 ALOGPS
logP 2.69 ChemAxon Molconvert
logS -7.79 ALOGPS
pKa ChemAxon Molconvert
hydrogen acceptor count 0 ChemAxon Molconvert
hydrogen donor count 0 ChemAxon Molconvert
polar surface area 0.00 ChemAxon Molconvert
rotatable bond count 15 ChemAxon Molconvert
refractivity 104.99 ChemAxon Molconvert
polarizability 41.09 ChemAxon Molconvert
References
Synthesis Reference Not Available
General Reference Not Available
External Links
Resource Link
KEGG Drug D03454 Link_out
KEGG Compound C11275 Link_out
PubChem Compound 2681 Link_out
PubChem Substance 46507665 Link_out
ChemSpider 2580 Link_out
ChEBI 3567 Link_out
ChEMBL 3567 Link_out
HET 16A Link_out
Drug Product Database 229636 Link_out
ATC Codes Not Available
AHFS Codes Not Available
PDB Entries
FDA label Not Available
MSDS Not Available
Interactions
Drug Interactions
Drug Interaction
Food Interactions Not Available
Targets

1. METHOXY MYCOLIC ACID SYNTHASE 2 MMAA2

Pharmacological action: unknown
Organism class: bacterial
UniProt ID: Q79FX6 Link_out
Gene: mmaA2
Protein Sequence: FASTA
Gene Sequence: FASTA
SNPs: SNPJam Report Link_out

References:
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. Pubmed

2. Cyclopropane-fatty-acyl-phospholipid synthase 1

Pharmacological action: unknown
Organism class: bacterial
UniProt ID: P0C5C2 Link_out
Gene: cmaA1
SNPs: SNPJam Report Link_out

References:
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. Pubmed
Comments
Drug created on June 13, 2005 07:24 / Updated on November 10, 2010 13:51

This project is supported by Genome Alberta & Genome Canada, a not-for-profit organization that is leading Canada's national genomics strategy with $600 million in funding from the federal government. This project is also supported in part by GenomeQuest, Inc., an enterprise genomic information company serving the life science community.