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

• ChemBase ID: 190526
• Molecular Formular: C22H27BrN2
• Molecular Mass: 399.36718
• Monoisotopic Mass: 398.13576087
• SMILES: [N+]1(C2=C(c3c1cccc3)CN(CC2)C)(Cc1ccccc1)CCC.[Br-]
• Canonical SMILES: CCC[N+]1(Cc2ccccc2)C2=C(c3c1cccc3)CN(CC2)C.[Br-]
• InChI: InChI=1S/C22H27N2.BrH/c1-3-15-24(17-18-9-5-4-6-10-18)21-12-8-7-11-19(21)20-16-23(2)14-13-22(20)24;/h4-12H,3,13-17H2,1-2H3;1H/q+1;/p-1
• InChIKey: VQFKQLBVXHEKEY-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246436
• PubChem CID: 52993695

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -2.7311783
• LogD (pH = 7.4): -0.9722245
• Log P: 0.10265726
• Molar Refractivity: 114.7176 cm^3
• Polarizability: 39.76318 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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