3-cyano-1-methylpyridin-1-ium iodide

• ChemBase ID: 255725
• Molecular Formular: C7H7IN2
• Molecular Mass: 246.04835
• Monoisotopic Mass: 245.96539623
• SMILES: [n+]1(cc(C#N)ccc1)C.[I-]
• Canonical SMILES: N#Cc1ccc[n+](c1)C.[I-]
• InChI: InChI=1S/C7H7N2.HI/c1-9-4-2-3-7(5-8)6-9;/h2-4,6H,1H3;1H/q+1;/p-1
• InChIKey: QOYXETVGUYSYRK-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyano-1-methylpyridin-1-ium iodide
• IUPAC Traditional name: 3-cyano-1-methylpyridin-1-ium iodide
• Synonyms: 3-cyano-1-methylpyridinium iodide

Database IDs

• MDL Number: MFCD00229410
• PubChem SID: 164311635
• PubChem CID: 11207327

CALCULATED PROPERTIES

• Acid pKa: 19.698418
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -3.331699
• LogD (pH = 7.4): -3.331699
• Log P: -3.331699
• Molar Refractivity: 35.7781 cm^3
• Polarizability: 13.273863 Å^3
• Polar Surface Area: 27.67 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -4.766

Product Information

• Purity: 95%