2-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-2-methyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-ium chloride

• ChemBase ID: 194989
• Molecular Formular: C20H20Cl2N2O2
• Molecular Mass: 391.291
• Monoisotopic Mass: 390.09018325
• SMILES: c12c([nH]c3c1cccc3)CC[N+](C2)(Cc1c(cc2c(c1)OCO2)Cl)C.[Cl-]
• Canonical SMILES: Clc1cc2OCOc2cc1C[N+]1(C)CCc2c(C1)c1ccccc1[nH]2.[Cl-]
• InChI: InChI=1S/C20H20ClN2O2.ClH/c1-23(10-13-8-19-20(9-16(13)21)25-12-24-19)7-6-18-15(11-23)14-4-2-3-5-17(14)22-18;/h2-5,8-9,22H,6-7,10-12H2,1H3;1H/q+1;/p-1
• InChIKey: GSVFOWLETBQHCG-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-2-methyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-ium chloride
• IUPAC Traditional name: 2-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-2-methyl-1H,3H,4H,5H-pyrido[4,3-b]indol-2-ium chloride

Database IDs

• PubChem SID: 164250899
• PubChem CID: 44660614

CALCULATED PROPERTIES

• Acid pKa: 13.956805
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.46599263
• LogD (pH = 7.4): -0.46599272
• Log P: -0.46599263
• Molar Refractivity: 110.0826 cm^3
• Polarizability: 39.3014 Å^3
• Polar Surface Area: 34.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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