5-benzyl-5-ethyl-2-methyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-5-ium bromide

• ChemBase ID: 189835
• Molecular Formular: C21H25BrN2
• Molecular Mass: 385.3406
• Monoisotopic Mass: 384.12011081
• SMILES: [N+]1(C2=C(c3c1cccc3)CN(CC2)C)(Cc1ccccc1)CC.[Br-]
• Canonical SMILES: CC[N+]1(Cc2ccccc2)C2=C(c3c1cccc3)CN(CC2)C.[Br-]
• InChI: InChI=1S/C21H25N2.BrH/c1-3-23(16-17-9-5-4-6-10-17)20-12-8-7-11-18(20)19-15-22(2)14-13-21(19)23;/h4-12H,3,13-16H2,1-2H3;1H/q+1;/p-1
• InChIKey: NZLGFGIYAYGSJJ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-benzyl-5-ethyl-2-methyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-5-ium bromide
• IUPAC Traditional name: 5-benzyl-5-ethyl-2-methyl-1H,3H,4H-pyrido[4,3-b]indol-5-ium bromide

Database IDs

• PubChem SID: 164245745
• PubChem CID: 16806961

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -3.2537022
• LogD (pH = 7.4): -1.4947485
• Log P: -0.41986513
• Molar Refractivity: 110.1936 cm^3
• Polarizability: 37.916145 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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