[(3-hydroxypyridin-2-yl)methyl]trimethylazanium iodide

• ChemBase ID: 81328
• Molecular Formular: C9H15IN2O
• Molecular Mass: 294.13267
• Monoisotopic Mass: 294.02291111
• SMILES: [N+](Cc1ncccc1O)(C)(C)C.[I-]
• Canonical SMILES: Oc1cccnc1C[N+](C)(C)C.[I-]
• InChI: InChI=1S/C9H14N2O.HI/c1-11(2,3)7-8-9(12)5-4-6-10-8;/h4-6H,7H2,1-3H3;1H
• InChIKey: PPCMHGSOCQSSGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3-hydroxypyridin-2-yl)methyl]trimethylazanium iodide
• IUPAC Traditional name: [(3-hydroxypyridin-2-yl)methyl]trimethylazanium iodide
• Synonyms: (3-hydroxypyridin-2-yl)-N,N,N-trimethylmethanaminium iodide

Database IDs

• MDL Number: MFCD01570019
• PubChem SID: 162068447
• PubChem CID: 2777200

CALCULATED PROPERTIES

• Acid pKa: 7.9656034
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.3079402
• LogD (pH = 7.4): -1.7381237
• Log P: -3.68746
• Molar Refractivity: 59.8161 cm^3
• Polarizability: 18.85437 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true