3-benzyl-1-[3-(4-chlorophenyl)-3-oxoprop-1-en-1-yl]pyridin-1-ium chloride

• ChemBase ID: 79756
• Molecular Formular: C21H17Cl2NO
• Molecular Mass: 370.27178
• Monoisotopic Mass: 369.06871953
• SMILES: [n+]1(cc(ccc1)Cc1ccccc1)/C=C/C(=O)c1ccc(cc1)Cl.[Cl-]
• Canonical SMILES: Clc1ccc(cc1)C(=O)/C=C/[n+]1cccc(c1)Cc1ccccc1.[Cl-]
• InChI: InChI=1S/C21H17ClNO.ClH/c22-20-10-8-19(9-11-20)21(24)12-14-23-13-4-7-18(16-23)15-17-5-2-1-3-6-17;/h1-14,16H,15H2;1H/q+1;/p-1
• InChIKey: QLUXDFQGSSJHJP-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-1-[3-(4-chlorophenyl)-3-oxoprop-1-en-1-yl]pyridin-1-ium chloride
• IUPAC Traditional name: 3-benzyl-1-[3-(4-chlorophenyl)-3-oxoprop-1-en-1-yl]pyridin-1-ium chloride
• Synonyms: 3-(3-benzylpyridinium-1-yl)-1-(4-chlorophenyl)prop-2-en-1-one chloride

Database IDs

• MDL Number: MFCD00204665
• PubChem SID: 162044519
• PubChem CID: 5708608

CALCULATED PROPERTIES

• Acid pKa: 12.6519575
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.1930956
• LogD (pH = 7.4): 1.1930953
• Log P: 1.1930956
• Molar Refractivity: 99.4234 cm^3
• Polarizability: 37.926037 Å^3
• Polar Surface Area: 20.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true