3-methyl-1-(2-oxo-2-phenylethyl)-2,3-dihydro-1H-1,3-benzodiazol-1-ium bromide

• ChemBase ID: 75205
• Molecular Formular: C16H16BrN2O
• Molecular Mass: 332.21504
• Monoisotopic Mass: 331.04460014
• SMILES: N1(c2ccccc2[N+](C1)CC(=O)c1ccccc1)C.[Br-]
• Canonical SMILES: O=C(c1ccccc1)C[N+]1CN(c2c1cccc2)C.[Br-]
• InChI: InChI=1S/C16H16N2O.BrH/c1-17-12-18(15-10-6-5-9-14(15)17)11-16(19)13-7-3-2-4-8-13;/h2-10H,11-12H2,1H3;1H
• InChIKey: GWQUFJRXKKJIJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-(2-oxo-2-phenylethyl)-2,3-dihydro-1H-1,3-benzodiazol-1-ium bromide
• IUPAC Traditional name: 3-methyl-1-(2-oxo-2-phenylethyl)-1,2-dihydro-1,3-benzodiazol-1-ium bromide
• Synonyms: 1-Methyl-3-benzoyl methyl benzimidezole bromide

Database IDs

• MDL Number: MFCD08445510
• PubChem SID: 162040123
• PubChem CID: 2774043

CALCULATED PROPERTIES

• Acid pKa: 15.87469
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3601315
• LogD (pH = 7.4): 3.360132
• Log P: 3.360132
• Molar Refractivity: 87.9534 cm^3
• Polarizability: 29.19366 Å^3
• Polar Surface Area: 24.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true