4-benzoyl-1-(1-phenylethenyl)pyridin-1-ium bromide

• ChemBase ID: 83330
• Molecular Formular: C20H16BrNO
• Molecular Mass: 366.25114
• Monoisotopic Mass: 365.04152614
• SMILES: [n+]1(ccc(cc1)C(=O)c1ccccc1)C(=C)c1ccccc1.[Br-]
• Canonical SMILES: O=C(c1ccccc1)c1cc[n+](cc1)C(=C)c1ccccc1.[Br-]
• InChI: InChI=1S/C20H16NO.BrH/c1-16(17-8-4-2-5-9-17)21-14-12-19(13-15-21)20(22)18-10-6-3-7-11-18;/h2-15H,1H2;1H/q+1;/p-1
• InChIKey: SIKQPTXEGSNKNM-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzoyl-1-(1-phenylethenyl)pyridin-1-ium bromide
• IUPAC Traditional name: 4-benzoyl-1-(1-phenylethenyl)pyridin-1-ium bromide
• Synonyms: phenyl[1-(1-phenylvinyl)pyridinium-4-yl]methanone bromide

Database IDs

• MDL Number: MFCD00831170
• PubChem SID: 162070449
• PubChem CID: 2780093

CALCULATED PROPERTIES

• Acid pKa: 19.62223
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.21623701
• LogD (pH = 7.4): 0.21623701
• Log P: 0.21623701
• Molar Refractivity: 90.0073 cm^3
• Polarizability: 34.498013 Å^3
• Polar Surface Area: 20.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true