2-methyl-3H,4H,9H-pyrido[3,4-b]indol-2-ium iodide

• ChemBase ID: 120264
• Molecular Formular: C12H13IN2
• Molecular Mass: 312.14949
• Monoisotopic Mass: 312.01234643
• SMILES: c12c(c3c([nH]1)cccc3)CC[N+](=C2)C.[I-]
• Canonical SMILES: C[N+]1=Cc2c(CC1)c1c([nH]2)cccc1.[I-]
• InChI: InChI=1S/C12H12N2.HI/c1-14-7-6-10-9-4-2-3-5-11(9)13-12(10)8-14;/h2-5,8H,6-7H2,1H3;1H
• InChIKey: AFUHJHIORWMDLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3H,4H,9H-pyrido[3,4-b]indol-2-ium iodide
• IUPAC Traditional name: 2-methyl-3H,4H,9H-pyrido[3,4-b]indol-2-ium iodide
• Synonyms: 2-methyl-4,9-dihydro-3H-pyrido[3,4-b]indol-2-ium iodide

Database IDs

• PubChem SID: 162214617
• PubChem CID: 12825735

CALCULATED PROPERTIES

• Acid pKa: 13.741936
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): -1.5357289
• LogD (pH = 7.4): -1.535729
• Log P: -1.5357289
• Molar Refractivity: 69.981 cm^3
• Polarizability: 23.1715 Å^3
• Polar Surface Area: 18.8 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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