Cetalkonium chlorideProduct ingredient for Cetalkonium

Show full entry for Cetalkonium
Name
Cetalkonium chloride
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

See full entry for Cetalkonium
Accession Number
DBSALT001776
Structure
Similar Structures
Synonyms
Benzylhexadecyldimethylammonium chloride / Cetyl zephiran / Cetylbenzyldimethylammonium chloride / N-hexadecyl-N,N-dimethylbenzenemethanaminium chloride
External IDs
NSC-32942
UNII
85474O1N9D
CAS Number
122-18-9
Weight
Average: 396.1
Monoisotopic: 395.3318782
Chemical Formula
C25H46ClN
InChI Key
SXPWTBGAZSPLHA-UHFFFAOYSA-M
InChI
InChI=1S/C25H46N.ClH/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 chloride
SMILES
[Cl-].CCCCCCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1
ChemSpider
28943
ChEMBL
CHEMBL1644450
Wikipedia
Cetalkonium_chloride
Predicted Properties
PropertyValueSource
Water Solubility3.63e-06 mg/mLALOGPS
logP3.87ALOGPS
logP4.41Chemaxon
logS-8ALOGPS
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