2,2,8-trimethyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-ium iodide

• ChemBase ID: 183919
• Molecular Formular: C14H19IN2
• Molecular Mass: 342.21853
• Monoisotopic Mass: 342.05929662
• SMILES: c12c([nH]c3c1cc(cc3)C)CC[N+](C2)(C)C.[I-]
• Canonical SMILES: Cc1ccc2c(c1)c1C[N+](C)(C)CCc1[nH]2.[I-]
• InChI: InChI=1S/C14H19N2.HI/c1-10-4-5-13-11(8-10)12-9-16(2,3)7-6-14(12)15-13;/h4-5,8,15H,6-7,9H2,1-3H3;1H/q+1;/p-1
• InChIKey: QWHYMIYHWXKNAR-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,8-trimethyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-ium iodide
• IUPAC Traditional name: 2,2,8-trimethyl-1H,3H,4H,5H-pyrido[4,3-b]indol-2-ium iodide

Database IDs

• PubChem SID: 164239829
• PubChem CID: 44655791

CALCULATED PROPERTIES

• Acid pKa: 14.215975
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): -1.9043225
• LogD (pH = 7.4): -1.9043225
• Log P: -1.9043225
• Molar Refractivity: 79.9395 cm^3
• Polarizability: 27.233004 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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