1-[3-(4-methoxyphenyl)-3-oxoprop-1-en-1-yl]-3-methylpyridin-1-ium chloride

• ChemBase ID: 79752
• Molecular Formular: C16H16ClNO2
• Molecular Mass: 289.75674
• Monoisotopic Mass: 289.08695644
• SMILES: [n+]1(cc(ccc1)C)/C=C/C(=O)c1ccc(cc1)OC.[Cl-]
• Canonical SMILES: COc1ccc(cc1)C(=O)/C=C/[n+]1cccc(c1)C.[Cl-]
• InChI: InChI=1S/C16H16NO2.ClH/c1-13-4-3-10-17(12-13)11-9-16(18)14-5-7-15(19-2)8-6-14;/h3-12H,1-2H3;1H/q+1;/p-1
• InChIKey: ZHCHAVDUXZBIQK-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(4-methoxyphenyl)-3-oxoprop-1-en-1-yl]-3-methylpyridin-1-ium chloride
• IUPAC Traditional name: 1-[3-(4-methoxyphenyl)-3-oxoprop-1-en-1-yl]-3-methylpyridin-1-ium chloride
• Synonyms: 1-(4-Methoxyphenyl)-3-(3-methylpyridinium-1-yl)prop-2-en-1-one chloride

Database IDs

• MDL Number: MFCD00204660
• PubChem SID: 162044515
• PubChem CID: 5708602

CALCULATED PROPERTIES

• Acid pKa: 12.878145
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.146993
• LogD (pH = 7.4): -1.1469933
• Log P: -1.146993
• Molar Refractivity: 76.3858 cm^3
• Polarizability: 28.973238 Å^3
• Polar Surface Area: 30.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful