Cetrimonium bromideProduct ingredient for Cetrimonium

Name
Cetrimonium bromide
Drug Entry
Cetrimonium

Cetrimonium is a quaternary ammonium cation whose salts are used as antiseptics.

Accession Number
DBSALT001769
Structure
Thumb
Synonyms
Cetyl trimethyl ammonium bromide / Cetyltrimethylammonium bromide / Hexadecyltrimethylammonium bromide / N,N,N-trimethyl-1-hexadecanaminium bromide
UNII
L64N7M9BWR
CAS Number
57-09-0
Weight
Average: 364.456
Monoisotopic: 363.250063
Chemical Formula
C19H42BrN
InChI Key
LZZYPRNAOMGNLH-UHFFFAOYSA-M
InChI
InChI=1S/C19H42N.BrH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;/h5-19H2,1-4H3;1H/q+1;/p-1
IUPAC Name
hexadecyltrimethylazanium bromide
SMILES
[Br-].CCCCCCCCCCCCCCCC[N+](C)(C)C
KEGG Drug
D03454
KEGG Compound
C11275
ChemSpider
5754
ChEBI
3567
ChEMBL
CHEMBL307346
Wikipedia
Cetrimonium_bromide
Predicted Properties
PropertyValueSource
Water Solubility1.41e-05 mg/mLALOGPS
logP1.92ALOGPS
logP2.69ChemAxon
logS-7.4ALOGPS
Physiological Charge1ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 Å2ChemAxon
Rotatable Bond Count15ChemAxon
Refractivity104.99 m3·mol-1ChemAxon
Polarizability41.09 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon