Cetalkonium bromideProduct ingredient for Cetalkonium

Name
Cetalkonium bromide
Drug Entry
Cetalkonium

Cetalkonium is a C16 alkyl benzalkonium chloride derivative with an amphipathic property which allows it to be used in different types of formulations.1 It is a quaternary ammonium salt that acts as an antiseptic against a variety of bacteria and fungi.7 Cetalkonium is approved by the FDA for its use in over-the-counter products as a skin protectant.5 By Health Canada, it is also approved for its use in over-the-counter products.6

Accession Number
DBSALT001775
Structure
Thumb
Synonyms
Cetyl dimethyl benzyl ammonium bromide / Cetyldimethylbenzylammonium bromide / Hexadecyldimethylbenzylammonium bromide / Sinnoquat BC 95
UNII
UHU0390Z3J
CAS Number
3529-04-2
Weight
Average: 440.554
Monoisotopic: 439.281363
Chemical Formula
C25H46BrN
InChI Key
DLNWMWYCSOQYSQ-UHFFFAOYSA-M
InChI
InChI=1S/C25H46N.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26(2,3)24-25-21-18-17-19-22-25;/h17-19,21-22H,4-16,20,23-24H2,1-3H3;1H/q+1;/p-1
IUPAC Name
benzyl(hexadecyl)dimethylazanium bromide
SMILES
[Br-].CCCCCCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1
External Links
ChemSpider
144773
ChEMBL
CHEMBL2414246
Predicted Properties
PropertyValueSource
Water Solubility9.47e-06 mg/mLALOGPS
logP3.27ALOGPS
logP4.41ChemAxon
logS-7.7ALOGPS
pKa (Strongest Acidic)18.11ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 Å2ChemAxon
Rotatable Bond Count17ChemAxon
Refractivity129.6 m3·mol-1ChemAxon
Polarizability49.61 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon