benzyl(hexadecyl)dimethylazanium hydrate chloride

• ChemBase ID: 303153
• Molecular Formular: C25H48ClNO
• Molecular Mass: 414.10772
• Monoisotopic Mass: 413.34244284
• SMILES: CCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1.O.[Cl-]
• Canonical SMILES: CCCCCCCCCCCCCCCC[N+](Cc1ccccc1)(C)C.O.[Cl-]
• InChI: InChI=1S/C25H46N.ClH.H2O/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;1H2/q+1;;/p-1
• InChIKey: AJQWOUVFEBQHAN-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl(hexadecyl)dimethylazanium hydrate chloride
• IUPAC Traditional name: benzyl(hexadecyl)dimethylazanium hydrate chloride
• Synonyms: Benzylcetyldimethylammonium chloride hydrate; Cetalkonium chloride; Benzyldimethylhexadecylammonium chloride hydrate; 苄基十六烷基二甲基氯化铵 水合物

Database IDs

• CAS Number: 122-18-9
• EC Number: 204-526-3
• MDL Number: MFCD00011625
• Beilstein Number: 3802341
• Merck Index: 142017

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: 46.908955 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder
• Melting Point: 54-58°C

Safety Information

• RTECS: BO6822450
• European Hazard Symbols: Corrosive (C); Nature polluting (N); X
• UN Number: UN3261
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 21/22-34-50
• Safety Statements: 26-36/37/39-45-57-60
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS06; GHS09
• GHS Hazard statements: H301-H311-H314-H318-H400
• GHS Precautionary statements: P260-P301+P310-P303+P361+P353-P305+P351+P338-P361-P405-P501A

Product Information

• Purity: 95%