2-[2-oxo-2-(4-phenylphenyl)ethyl]isoquinolin-2-ium bromide

• ChemBase ID: 83218
• Molecular Formular: C23H18BrNO
• Molecular Mass: 404.29912
• Monoisotopic Mass: 403.0571762
• SMILES: [n+]1(cc2ccccc2cc1)CC(=O)c1ccc(cc1)c1ccccc1.[Br-]
• Canonical SMILES: O=C(c1ccc(cc1)c1ccccc1)C[n+]1ccc2c(c1)cccc2.[Br-]
• InChI: InChI=1S/C23H18NO.BrH/c25-23(17-24-15-14-19-8-4-5-9-22(19)16-24)21-12-10-20(11-13-21)18-6-2-1-3-7-18;/h1-16H,17H2;1H/q+1;/p-1
• InChIKey: QXNMGEZJXDXNTN-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-oxo-2-(4-phenylphenyl)ethyl]isoquinolin-2-ium bromide
• IUPAC Traditional name: 2-[2-oxo-2-(4-phenylphenyl)ethyl]isoquinolin-2-ium bromide
• Synonyms: 2-(2-[1,1'-biphenyl]-4-yl-2-oxoethyl)isoquinolinium bromide

Database IDs

• MDL Number: MFCD00206842
• PubChem SID: 162070337
• PubChem CID: 2779883

CALCULATED PROPERTIES

• Acid pKa: 15.069323
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.6811295
• LogD (pH = 7.4): 0.6811295
• Log P: 0.6811295
• Molar Refractivity: 101.5446 cm^3
• Polarizability: 41.703804 Å^3
• Polar Surface Area: 20.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true