N,N-dimethyl-N-tetradecylanilinium hydrate chloride

• ChemBase ID: 303585
• Molecular Formular: C22H42ClNO
• Molecular Mass: 372.02798
• Monoisotopic Mass: 371.29549265
• SMILES: CCCCCCCCCCCCCC[N+](C)(C)c1ccccc1.O.[Cl-]
• Canonical SMILES: CCCCCCCCCCCCCC[N+](c1ccccc1)(C)C.O.[Cl-]
• InChI: InChI=1S/C22H40N.ClH.H2O/c1-4-5-6-7-8-9-10-11-12-13-14-18-21-23(2,3)22-19-16-15-17-20-22;;/h15-17,19-20H,4-14,18,21H2,1-3H3;1H;1H2/q+1;;/p-1
• InChIKey: ZHVCLXUSHQEHPO-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-N-tetradecylanilinium hydrate chloride
• IUPAC Traditional name: N,N-dimethyl-N-tetradecylanilinium hydrate chloride
• Synonyms: Alkylbenzyldimethylammonium chloride; Benzalkonium chloride; 苯扎氯铵

Database IDs

• CAS Number: 63449-41-2
• EC Number: 264-151-6
• MDL Number: MFCD00145757
• Merck Index: 141059

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.8025358
• LogD (pH = 7.4): 3.8025358
• Log P: 3.8025358
• Molar Refractivity: 115.5629 cm^3
• Polarizability: 41.346397 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Soluble in water
• Apperance: Semi-solid/solid, R=C8H17 to C18H37

Safety Information

• European Hazard Symbols: Corrosive (C); Nature polluting (N); X
• UN Number: UN2923
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 21/22-34-50
• Safety Statements: 36/37/39-45-61
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS07; GHS09
• GHS Hazard statements: H314-H318-H400-H302-H312
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A