5-benzyl-2-methyl-5-(propan-2-yl)-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-5-ium iodide

• ChemBase ID: 190326
• Molecular Formular: C22H27IN2
• Molecular Mass: 446.36765
• Monoisotopic Mass: 446.12189687
• SMILES: [N+]1(C2=C(c3c1cccc3)CN(CC2)C)(Cc1ccccc1)C(C)C.[I-]
• Canonical SMILES: CN1CCC2=C(C1)c1ccccc1[N+]2(Cc1ccccc1)C(C)C.[I-]
• InChI: InChI=1S/C22H27N2.HI/c1-17(2)24(16-18-9-5-4-6-10-18)21-12-8-7-11-19(21)20-15-23(3)14-13-22(20)24;/h4-12,17H,13-16H2,1-3H3;1H/q+1;/p-1
• InChIKey: KNIOOIPYSROKJI-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-benzyl-2-methyl-5-(propan-2-yl)-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-5-ium iodide
• IUPAC Traditional name: 5-benzyl-5-isopropyl-2-methyl-1H,3H,4H-pyrido[4,3-b]indol-5-ium iodide

Database IDs

• PubChem SID: 164246236
• PubChem CID: 52993685

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -2.7949371
• LogD (pH = 7.4): -1.02993
• Log P: -0.0032901124
• Molar Refractivity: 114.6124 cm^3
• Polarizability: 39.76315 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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