3-methyl-1-(1-phenylethenyl)pyridin-1-ium bromide

• ChemBase ID: 83331
• Molecular Formular: C14H14BrN
• Molecular Mass: 276.17166
• Monoisotopic Mass: 275.03096145
• SMILES: [n+]1(cc(ccc1)C)C(=C)c1ccccc1.[Br-]
• Canonical SMILES: Cc1ccc[n+](c1)C(=C)c1ccccc1.[Br-]
• InChI: InChI=1S/C14H14N.BrH/c1-12-7-6-10-15(11-12)13(2)14-8-4-3-5-9-14;/h3-11H,2H2,1H3;1H/q+1;/p-1
• InChIKey: LMGFLNOTZIHXDF-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-(1-phenylethenyl)pyridin-1-ium bromide
• IUPAC Traditional name: 3-methyl-1-(1-phenylethenyl)pyridin-1-ium bromide
• Synonyms: 3-methyl-1-(1-phenylvinyl)pyridinium bromide

Database IDs

• MDL Number: MFCD00831171
• PubChem SID: 162070450
• PubChem CID: 2780096

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -0.72969466
• LogD (pH = 7.4): -0.72969466
• Log P: -0.72969466
• Molar Refractivity: 64.473 cm^3
• Polarizability: 24.623959 Å^3
• Polar Surface Area: 3.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true