2-(2-oxo-2-phenylethyl)isoquinolin-2-ium bromide

• ChemBase ID: 84688
• Molecular Formular: C17H14BrNO
• Molecular Mass: 328.20316
• Monoisotopic Mass: 327.02587607
• SMILES: [n+]1(cc2ccccc2cc1)CC(=O)c1ccccc1.[Br-]
• Canonical SMILES: O=C(c1ccccc1)C[n+]1ccc2c(c1)cccc2.[Br-]
• InChI: InChI=1S/C17H14NO.BrH/c19-17(15-7-2-1-3-8-15)13-18-11-10-14-6-4-5-9-16(14)12-18;/h1-12H,13H2;1H/q+1;/p-1
• InChIKey: ULPONTPMGPNKNZ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-oxo-2-phenylethyl)isoquinolin-2-ium bromide
• IUPAC Traditional name: 2-(2-oxo-2-phenylethyl)isoquinolin-2-ium bromide
• Synonyms: 2-isoquinolinium-2-yl-1-phenylethan-1-one bromide

Database IDs

• MDL Number: MFCD00031850
• PubChem SID: 162071804
• PubChem CID: 2794851

CALCULATED PROPERTIES

• Acid pKa: 15.073037
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.96609586
• LogD (pH = 7.4): -0.96609586
• Log P: -0.96609586
• Molar Refractivity: 76.4084 cm^3
• Polarizability: 30.605413 Å^3
• Polar Surface Area: 20.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true