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

• ChemBase ID: 79746
• Molecular Formular: C15H14ClNO
• Molecular Mass: 259.73076
• Monoisotopic Mass: 259.07639175
• SMILES: [n+]1(ccccc1)/C=C/C(=O)c1ccc(cc1)C.[Cl-]
• Canonical SMILES: Cc1ccc(cc1)C(=O)/C=C/[n+]1ccccc1.[Cl-]
• InChI: InChI=1S/C15H14NO.ClH/c1-13-5-7-14(8-6-13)15(17)9-12-16-10-3-2-4-11-16;/h2-12H,1H3;1H/q+1;/p-1
• InChIKey: YJRJJOPHBRIRCR-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00204653
• PubChem SID: 162044509
• PubChem CID: 5708590

CALCULATED PROPERTIES

• Acid pKa: 12.837887
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.98932177
• LogD (pH = 7.4): -0.9893217
• Log P: -0.98932177
• Molar Refractivity: 69.9226 cm^3
• Polarizability: 26.479584 Å^3
• Polar Surface Area: 20.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true