1-{[4-(1H-1,3-benzodiazol-2-yl)phenyl]methyl}pyridin-1-ium chloride

• ChemBase ID: 78828
• Molecular Formular: C19H16ClN3
• Molecular Mass: 321.80344
• Monoisotopic Mass: 321.10327521
• SMILES: n1c(c2ccc(cc2)C[n+]2ccccc2)[nH]c2c1cccc2.[Cl-]
• Canonical SMILES: c1cc[n+](cc1)Cc1ccc(cc1)c1nc2c([nH]1)cccc2.[Cl-]
• InChI: InChI=1S/C19H16N3.ClH/c1-4-12-22(13-5-1)14-15-8-10-16(11-9-15)19-20-17-6-2-3-7-18(17)21-19;/h1-13H,14H2,(H,20,21);1H/q+1;/p-1
• InChIKey: NWAMAMMVNYLQNB-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[4-(1H-1,3-benzodiazol-2-yl)phenyl]methyl}pyridin-1-ium chloride
• IUPAC Traditional name: 1-{[4-(1H-1,3-benzodiazol-2-yl)phenyl]methyl}pyridin-1-ium chloride
• Synonyms: 1-[4-(1H-Benzo[d]imidazol-2-yl)benzyl]pyridinium chloride

Database IDs

• MDL Number: MFCD00275587
• PubChem SID: 162043591
• PubChem CID: 2774325

CALCULATED PROPERTIES

• Acid pKa: 11.49241
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.3031699
• LogD (pH = 7.4): -0.1546257
• Log P: -0.15229341
• Molar Refractivity: 98.6812 cm^3
• Polarizability: 35.751667 Å^3
• Polar Surface Area: 32.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful