1,4-dimethyl-1H-pyrido[2,3-b]indol-1-ium chloride

• ChemBase ID: 181124
• Molecular Formular: C13H12ClN2
• Molecular Mass: 231.70078
• Monoisotopic Mass: 231.06890107
• SMILES: c12=Nc3c(c1c(cc[n+]2C)C)cccc3.[Cl-]
• Canonical SMILES: C[n+]1ccc(c2c1=Nc1c2cccc1)C.[Cl-]
• InChI: InChI=1S/C13H12N2.ClH/c1-9-7-8-15(2)13-12(9)10-5-3-4-6-11(10)14-13;/h3-8H,1-2H3;1H
• InChIKey: UHAVPBAJGYKIME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dimethyl-1H-pyrido[2,3-b]indol-1-ium chloride
• IUPAC Traditional name: 1,4-dimethyl-1H-pyrido[2,3-b]indol-1-ium chloride

Database IDs

• PubChem SID: 164237034
• PubChem CID: 18529663

CALCULATED PROPERTIES

• Acid pKa: 17.1723
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.3342218
• LogD (pH = 7.4): 3.334222
• Log P: 3.334222
• Molar Refractivity: 75.7786 cm^3
• Polarizability: 23.54571 Å^3
• Polar Surface Area: 16.8 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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