4-(2-benzyl-1,3-diphenylpropan-2-yl)-1-ethylpyridin-1-ium bromide

• ChemBase ID: 83333
• Molecular Formular: C29H30BrN
• Molecular Mass: 472.4592
• Monoisotopic Mass: 471.15616197
• SMILES: [n+]1(ccc(cc1)C(Cc1ccccc1)(Cc1ccccc1)Cc1ccccc1)CC.[Br-]
• Canonical SMILES: CC[n+]1ccc(cc1)C(Cc1ccccc1)(Cc1ccccc1)Cc1ccccc1.[Br-]
• InChI: InChI=1S/C29H30N.BrH/c1-2-30-20-18-28(19-21-30)29(22-25-12-6-3-7-13-25,23-26-14-8-4-9-15-26)24-27-16-10-5-11-17-27;/h3-21H,2,22-24H2,1H3;1H/q+1;/p-1
• InChIKey: MPZWWDMTPNEZIE-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-benzyl-1,3-diphenylpropan-2-yl)-1-ethylpyridin-1-ium bromide
• IUPAC Traditional name: 4-(2-benzyl-1,3-diphenylpropan-2-yl)-1-ethylpyridin-1-ium bromide
• Synonyms: 4-(1,1-dibenzyl-2-phenylethyl)-1-ethylpyridinium bromide

Database IDs

• MDL Number: MFCD00100082
• PubChem SID: 162070452
• PubChem CID: 2780102

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.4491873
• LogD (pH = 7.4): 3.4491873
• Log P: 3.4491873
• Molar Refractivity: 127.559 cm^3
• Polarizability: 49.29361 Å^3
• Polar Surface Area: 3.88 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true