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

• ChemBase ID: 79755
• Molecular Formular: C22H20ClNO
• Molecular Mass: 349.8533
• Monoisotopic Mass: 349.12334195
• SMILES: [n+]1(cc(ccc1)Cc1ccccc1)/C=C/C(=O)c1ccc(cc1)C.[Cl-]
• Canonical SMILES: Cc1ccc(cc1)C(=O)/C=C/[n+]1cccc(c1)Cc1ccccc1.[Cl-]
• InChI: InChI=1S/C22H20NO.ClH/c1-18-9-11-21(12-10-18)22(24)13-15-23-14-5-8-20(17-23)16-19-6-3-2-4-7-19;/h2-15,17H,16H2,1H3;1H/q+1;/p-1
• InChIKey: VZABFAAHISUXCZ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00204664
• PubChem SID: 162044518
• PubChem CID: 5708606

CALCULATED PROPERTIES

• Acid pKa: 12.837108
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.1024723
• LogD (pH = 7.4): 1.1024723
• Log P: 1.1024723
• Molar Refractivity: 99.6598 cm^3
• Polarizability: 37.88186 Å^3
• Polar Surface Area: 20.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true