1-methyl-4-[(1E)-3-oxobut-1-en-1-yl]pyridin-1-ium iodide

• ChemBase ID: 119052
• Molecular Formular: C10H12INO
• Molecular Mass: 289.11285
• Monoisotopic Mass: 288.99636201
• SMILES: [n+]1(ccc(/C=C/C(=O)C)cc1)C.[I-]
• Canonical SMILES: CC(=O)/C=C/c1cc[n+](cc1)C.[I-]
• InChI: InChI=1S/C10H12NO.HI/c1-9(12)3-4-10-5-7-11(2)8-6-10;/h3-8H,1-2H3;1H/q+1;/p-1/b4-3+
• InChIKey: CPZJSKVYACJNMA-BJILWQEISA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-[(1E)-3-oxobut-1-en-1-yl]pyridin-1-ium iodide
• IUPAC Traditional name: 1-methyl-4-[(1E)-3-oxobut-1-en-1-yl]pyridin-1-ium iodide
• Synonyms: (E)-1-methyl-4-(3-oxobut-1-en-1-yl)pyridin-1-ium iodide

Database IDs

• PubChem SID: 162107512
• PubChem CID: 5340963

CALCULATED PROPERTIES

• Acid pKa: 19.68258
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -2.695329
• LogD (pH = 7.4): -2.695329
• Log P: -2.695329
• Molar Refractivity: 50.6095 cm^3
• Polarizability: 18.714424 Å^3
• Polar Surface Area: 20.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: I-