3-(4-carboxy-3-methylbuta-1,3-dien-1-yl)-1-methylpyridin-1-ium iodide

• ChemBase ID: 79976
• Molecular Formular: C12H14INO2
• Molecular Mass: 331.14953
• Monoisotopic Mass: 331.00692669
• SMILES: [n+]1(cc(ccc1)/C=C/C(=C/C(=O)O)/C)C.[I-]
• Canonical SMILES: OC(=O)/C=C(/C=C/c1ccc[n+](c1)C)\C.[I-]
• InChI: InChI=1S/C12H13NO2.HI/c1-10(8-12(14)15)5-6-11-4-3-7-13(2)9-11;/h3-9H,1-2H3;1H
• InChIKey: RCIYGNLIEBUSEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-carboxy-3-methylbuta-1,3-dien-1-yl)-1-methylpyridin-1-ium iodide
• IUPAC Traditional name: 3-(4-carboxy-3-methylbuta-1,3-dien-1-yl)-1-methylpyridin-1-ium iodide
• Synonyms: 3-methyl-5-(1-methylpyridinium-3-yl)penta-2,4-dienoic acid iodide

Database IDs

• MDL Number: MFCD00218890
• PubChem SID: 162044739
• PubChem CID: 5712077

CALCULATED PROPERTIES

• Acid pKa: 4.019396
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.474274
• LogD (pH = 7.4): -2.4837193
• Log P: -2.2543776
• Molar Refractivity: 61.659 cm^3
• Polarizability: 22.590555 Å^3
• Polar Surface Area: 41.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true