benzyldimethyl(2-{2-[2-methyl-4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy}ethyl)azanium chloride

• ChemBase ID: 105442
• Molecular Formular: C28H44ClNO2
• Molecular Mass: 462.10746
• Monoisotopic Mass: 461.30605733
• SMILES: [Cl-].Cc1cc(ccc1OCCOCC[N+](C)(C)Cc1ccccc1)C(C)(C)CC(C)(C)C
• Canonical SMILES: Cc1cc(ccc1OCCOCC[N+](Cc1ccccc1)(C)C)C(CC(C)(C)C)(C)C.[Cl-]
• InChI: InChI=1S/C28H44NO2.ClH/c1-23-20-25(28(5,6)22-27(2,3)4)14-15-26(23)31-19-18-30-17-16-29(7,8)21-24-12-10-9-11-13-24;/h9-15,20H,16-19,21-22H2,1-8H3;1H/q+1;/p-1
• InChIKey: QWZLBLDNRUUYQI-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyldimethyl(2-{2-[2-methyl-4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy}ethyl)azanium chloride
• IUPAC Traditional name: benzyldimethyl(2-{2-[2-methyl-4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy}ethyl)azanium chloride
• Synonyms: N,N-Dimethyl-N-[2-[2-[methyl-4-(1,1,3,3-tetramethylbutyl), phenoxy]ethoxy]ethyl]benzene-methanaminium chloride; METHYL BENZETHONIUM CHLORIDE

Database IDs

• CAS Number: 25155-18-4
• EC Number: 246-675-7
• PubChem SID: 162093610
• PubChem CID: 5702238

CALCULATED PROPERTIES

• Acid pKa: 17.121424
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8840613
• LogD (pH = 7.4): 2.8840613
• Log P: 2.8840613
• Molar Refractivity: 144.0428 cm^3
• Polarizability: 52.116436 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159-162°C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: BO7380000
• European Hazard Symbols: Harmful (Xn)
• Risk Statements: R:22
• Safety Statements: S:36/37/39

DETAILS

MP Biomedicals - 02190240

Crystalline