2-(5-hydroxy-7-methyl-4-oxo-4H-chromen-3-yl)-1-methylpyridin-1-ium iodide

• ChemBase ID: 183343
• Molecular Formular: C16H14INO3
• Molecular Mass: 395.19173
• Monoisotopic Mass: 395.00184131
• SMILES: c1(c(=O)c2c(oc1)cc(cc2O)C)c1[n+](C)cccc1.[I-]
• Canonical SMILES: Cc1cc(O)c2c(c1)occ(c2=O)c1cccc[n+]1C.[I-]
• InChI: InChI=1S/C16H13NO3.HI/c1-10-7-13(18)15-14(8-10)20-9-11(16(15)19)12-5-3-4-6-17(12)2;/h3-9H,1-2H3;1H
• InChIKey: UXJDEDPTNRCENG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-hydroxy-7-methyl-4-oxo-4H-chromen-3-yl)-1-methylpyridin-1-ium iodide
• IUPAC Traditional name: 2-(5-hydroxy-7-methyl-4-oxochromen-3-yl)-1-methylpyridin-1-ium iodide

Database IDs

• PubChem SID: 164239253
• PubChem CID: 12384596

CALCULATED PROPERTIES

• Acid pKa: 8.651826
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.043919
• LogD (pH = 7.4): -1.0670944
• Log P: -1.0436152
• Molar Refractivity: 76.6383 cm^3
• Polarizability: 28.75686 Å^3
• Polar Surface Area: 50.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: I-
• Classification: Rare Derivatives of Natural Compounds