hexadecyldimethyl[(2H5)phenyl(2H2)methyl]azanium chloride

• ChemBase ID: 164011
• Molecular Formular: C25H46ClN
• Molecular Mass: 396.09244
• Monoisotopic Mass: 395.33187816
• SMILES: c1cccc(c1)C[N+](CCCCCCCCCCCCCCCC)(C)C.[Cl-]
• Canonical SMILES: CCCCCCCCCCCCCCCC[N+](Cc1ccccc1)(C)C.[Cl-]
• 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
• InChIKey: SXPWTBGAZSPLHA-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: hexadecyldimethyl[(^2H₅)phenyl(^2H₂)methyl]azanium chloride
• IUPAC Traditional name: hexadecyldimethyl[(^2H₅)phenyl(^2H₂)methyl]azanium chloride
• Synonyms: Banicol-d7; Bicetonium-d7; Bonjela-d7; CDBAC-d7; Zettyn Chloride-d7; Cetalkonium Chloride-d7; N-Hexadecyl-N,N-dimethylbenzenemethanaminium Chloride-d7; Benzylhexadecyldimethylammonium Chloride-d7; Acetoquate CDAC-d7; Acinol-d7

Database IDs

• PubChem SID: 162258146
• PubChem CID: 71314648

CALCULATED PROPERTIES

• Acid pKa: 18.109762
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.411029
• LogD (pH = 7.4): 4.411029
• Log P: 4.411029
• Molar Refractivity: 129.5999 cm^3
• Polarizability: 46.936153 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Off-White Solid
• Melting Point: 56-59°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - C280502

Labelled Cetalkonium Chloride. Cationic quaternary ammonium surfactant germicide and fungicide. Used in leather processing, textile dyeing. A mildew preventive in silicone-based water repellents. Compatible with many nonionic detergents. Active in moderat

REFERENCES

• Colbeau, A., et al.: J. Bacteriol., 144, 141 (1980)
• Lung, G., et al.: Biotechnol. Lett., 21, 869 (1980)
• Evvyernie, D., et al.: J. Biosci. Bioeng., 91, 339 (1980)