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
Structure for Cetalkonium bromide (DBSALT001775)
- 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
Property Value Source Water Solubility 9.47e-06 mg/mL ALOGPS logP 3.27 ALOGPS logP 4.41 Chemaxon logS -7.7 ALOGPS pKa (Strongest Acidic) 18.11 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 0 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 0 Å2 Chemaxon Rotatable Bond Count 17 Chemaxon Refractivity 129.6 m3·mol-1 Chemaxon Polarizability 49.61 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon