benzyldimethyltridecylazanium chloride

• ChemBase ID: 106090
• Molecular Formular: C22H40ClN
• Molecular Mass: 354.0127
• Monoisotopic Mass: 353.28492797
• SMILES: CCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1.[Cl-]
• Canonical SMILES: CCCCCCCCCCCCC[N+](Cc1ccccc1)(C)C.[Cl-]
• InChI: InChI=1S/C22H40N.ClH/c1-4-5-6-7-8-9-10-11-12-13-17-20-23(2,3)21-22-18-15-14-16-19-22;/h14-16,18-19H,4-13,17,20-21H2,1-3H3;1H/q+1;/p-1
• InChIKey: XIWFQDBQMCDYJT-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyldimethyltridecylazanium chloride
• IUPAC Traditional name: benzyldimethyltridecylazanium chloride
• Synonyms: Alkyl benzyldimethyl ammonium chloride; BENZALKONIUM CHLORIDE, 17% SOLUTION

Database IDs

• CAS Number: 8001-54-5
• PubChem SID: 162087655
• PubChem CID: 3014024

CALCULATED PROPERTIES

• Acid pKa: 18.109762
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.077323
• LogD (pH = 7.4): 3.077323
• Log P: 3.077323
• Molar Refractivity: 115.7969 cm^3
• Polarizability: 41.36783 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 34-37°C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: BO3150000
• European Hazard Symbols: Corrosive (C); Harmful (Xn)
• UN Number: 2810
• Hazard Class: 6.1
• Packing Group: III
• Australian Hazchem: 2X
• Risk Statements: R:22-34
• Safety Statements: S:26-27/28-36/37/39-46-64
• EU Classification: T1
• EU Hazard Identification Number: 6.1B
• Emergency Response Guidebook(ERG) Number: 153

DETAILS

MP Biomedicals - 02199025

17% Aqueous solution