This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- Bibenzonium
- DrugBank Accession Number
- DB13630
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Bibenzonium (DB13630)
- Weight
- Average: 284.422
Monoisotopic: 284.200890881 - Chemical Formula
- C19H26NO
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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Not Available
- Mechanism of action
- Not Available
- 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
- Adverse Effects
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Products
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Ingredient UNII CAS InChI Key Bibenzonium bromide 4455J9277Q 15585-70-3 APVMLVNTOWQOHL-UHFFFAOYSA-M
Categories
- ATC Codes
- R05DB12 — Bibenzonium bromide
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.
- Kingdom
- Organic compounds
- Super Class
- Phenylpropanoids and polyketides
- Class
- Stilbenes
- Sub Class
- Not Available
- Direct Parent
- Stilbenes
- Alternative Parents
- Benzylethers / Tetraalkylammonium salts / Dialkyl ethers / Organopnictogen compounds / Organic salts / Hydrocarbon derivatives / Amines / Organic cations
- Substituents
- Amine / Aromatic homomonocyclic compound / Benzenoid / Benzylether / Dialkyl ether / Ether / Hydrocarbon derivative / Monocyclic benzene moiety / Organic cation / Organic nitrogen compound
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 34YTZ517S2
- CAS number
- 59866-76-1
- InChI Key
- LBRNZQRZDLLIHL-UHFFFAOYSA-N
- InChI
- InChI=1S/C19H26NO/c1-20(2,3)14-15-21-19(18-12-8-5-9-13-18)16-17-10-6-4-7-11-17/h4-13,19H,14-16H2,1-3H3/q+1
- IUPAC Name
- [2-(1,2-diphenylethoxy)ethyl]trimethylazanium
- SMILES
- C[N+](C)(C)CCOC(CC1=CC=CC=C1)C1=CC=CC=C1
References
- General References
- Not Available
- External Links
- ChemSpider
- 64961
- ChEBI
- 135175
- ChEMBL
- CHEMBL2110796
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
Form Route Strength Pill - Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Not Available
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 1.91e-05 mg/mL ALOGPS logP -0.29 ALOGPS logP -0.22 Chemaxon logS -7.2 ALOGPS pKa (Strongest Basic) -4.2 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 1 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 9.23 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 100.6 m3·mol-1 Chemaxon Polarizability 34.03 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-000x-7900000000-277715da588796b532d3 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 164.04314 predictedDeepCCS 1.0 (2019) [M+H]+ 166.40114 predictedDeepCCS 1.0 (2019) [M+Na]+ 172.53003 predictedDeepCCS 1.0 (2019)
Drug created at June 23, 2017 20:45 / Updated at June 12, 2020 16:53