benzyldimethyl(2-{2-[2-methyl-4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy}ethyl)azanium benzyldimethyl(2-{2-[3-methyl-4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy}ethyl)azanium dichloride

• ChemBase ID: 132632
• Molecular Formular: C56H88Cl2N2O4
• Molecular Mass: 924.21492
• Monoisotopic Mass: 922.61211467
• SMILES: Cc1cc(ccc1OCCOCC[N+](C)(C)Cc1ccccc1)C(C)(C)CC(C)(C)C.Cc1cc(ccc1C(C)(C)CC(C)(C)C)OCCOCC[N+](C)(C)Cc1ccccc1.[Cl-].[Cl-]
• Canonical SMILES: Cc1cc(ccc1OCCOCC[N+](Cc1ccccc1)(C)C)C(CC(C)(C)C)(C)C.Cc1cc(OCCOCC[N+](Cc2ccccc2)(C)C)ccc1C(CC(C)(C)C)(C)C.[Cl-].[Cl-]
• InChI: InChI=1S/2C28H44NO2.2ClH/c1-23-20-25(14-15-26(23)28(5,6)22-27(2,3)4)31-19-18-30-17-16-29(7,8)21-24-12-10-9-11-13-24;1-23-20-25(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;;/h2*9-15,20H,16-19,21-22H2,1-8H3;2*1H/q2*+1;;/p-2
• InChIKey: HNXONNXIAJJXPE-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyldimethyl(2-{2-[2-methyl-4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy}ethyl)azanium benzyldimethyl(2-{2-[3-methyl-4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy}ethyl)azanium dichloride
• IUPAC Traditional name: benzyldimethyl(2-{2-[2-methyl-4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy}ethyl)azanium benzyldimethyl(2-{2-[3-methyl-4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy}ethyl)azanium dichloride
• Synonyms: N,N-Dimethyl-N-(2-[2-(methyl-4-[1,1,3,3-tetramethylbutyl]phenoxy)ethoxy]ethyl)benzylammonium chloride; Methylbenzethonium chloride

Database IDs

• CAS Number: 25155-18-4
• EC Number: 246-675-7
• PubChem SID: 24897159; 162226909
• PubChem CID: 71308586

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: 24
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• RTECS: BO7380000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-37/38-41
• Safety Statements: 26-36
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H315-H318-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Description: cationic