2-[2-(4-bromophenyl)-2-oxoethyl]-2-methyl-5-[2-(6-methylpyridin-3-yl)ethyl]-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-ium bromide

• ChemBase ID: 183471
• Molecular Formular: C28H29Br2N3O
• Molecular Mass: 583.35736
• Monoisotopic Mass: 581.06773656
• SMILES: c12c(n(c3c1cccc3)CCc1cnc(cc1)C)CC[N+](C2)(CC(=O)c1ccc(cc1)Br)C.[Br-]
• Canonical SMILES: Brc1ccc(cc1)C(=O)C[N+]1(C)CCc2c(C1)c1ccccc1n2CCc1ccc(nc1)C.[Br-]
• InChI: InChI=1S/C28H29BrN3O.BrH/c1-20-7-8-21(17-30-20)13-15-31-26-6-4-3-5-24(26)25-18-32(2,16-14-27(25)31)19-28(33)22-9-11-23(29)12-10-22;/h3-12,17H,13-16,18-19H2,1-2H3;1H/q+1;/p-1
• InChIKey: BGONTBBNSATZQU-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(4-bromophenyl)-2-oxoethyl]-2-methyl-5-[2-(6-methylpyridin-3-yl)ethyl]-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-ium bromide
• IUPAC Traditional name: 2-[2-(4-bromophenyl)-2-oxoethyl]-2-methyl-5-[2-(6-methylpyridin-3-yl)ethyl]-1H,3H,4H-pyrido[4,3-b]indol-2-ium bromide

Database IDs

• PubChem SID: 164239381
• PubChem CID: 44655393

CALCULATED PROPERTIES

• Acid pKa: 16.163685
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.095051706
• LogD (pH = 7.4): 0.71336514
• Log P: 0.73373926
• Molar Refractivity: 149.1217 cm^3
• Polarizability: 53.496967 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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