1-methyl-2-(3-oxobutyl)pyridin-1-ium iodide

• ChemBase ID: 183522
• Molecular Formular: C10H14INO
• Molecular Mass: 291.12873
• Monoisotopic Mass: 291.01201207
• SMILES: [n+]1(c(CCC(=O)C)cccc1)C.[I-]
• Canonical SMILES: CC(=O)CCc1cccc[n+]1C.[I-]
• InChI: InChI=1S/C10H14NO.HI/c1-9(12)6-7-10-5-3-4-8-11(10)2;/h3-5,8H,6-7H2,1-2H3;1H/q+1;/p-1
• InChIKey: UFILCXWTUYWSDH-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2-(3-oxobutyl)pyridin-1-ium iodide
• IUPAC Traditional name: 1-methyl-2-(3-oxobutyl)pyridin-1-ium iodide

Database IDs

• PubChem SID: 164239432
• PubChem CID: 44654647

CALCULATED PROPERTIES

• Acid pKa: 16.97065
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -3.3677857
• LogD (pH = 7.4): -3.3677857
• Log P: -3.3677857
• Molar Refractivity: 49.3419 cm^3
• Polarizability: 18.879356 Å^3
• Polar Surface Area: 20.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: I-
• Classification: Derivatives & analogs of Natural Compounds