dimethyl[2-({1-methyl-9H-pyrido[3,4-b]indol-3-yl}formamido)ethyl]nonylazanium iodide

• ChemBase ID: 181514
• Molecular Formular: C26H39IN4O
• Molecular Mass: 550.51853
• Monoisotopic Mass: 550.21685989
• SMILES: c12c([nH]c3c1cccc3)c(nc(c2)C(=O)NCC[N+](CCCCCCCCC)(C)C)C.[I-]
• Canonical SMILES: CCCCCCCCC[N+](CCNC(=O)c1nc(C)c2c(c1)c1ccccc1[nH]2)(C)C.[I-]
• InChI: InChI=1S/C26H38N4O.HI/c1-5-6-7-8-9-10-13-17-30(3,4)18-16-27-26(31)24-19-22-21-14-11-12-15-23(21)29-25(22)20(2)28-24;/h11-12,14-15,19H,5-10,13,16-18H2,1-4H3,(H-,27,28,29,31);1H
• InChIKey: CWKLUVLAFFWNCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl[2-({1-methyl-9H-pyrido[3,4-b]indol-3-yl}formamido)ethyl]nonylazanium iodide
• IUPAC Traditional name: dimethyl[2-({1-methyl-9H-pyrido[3,4-b]indol-3-yl}formamido)ethyl]nonylazanium iodide

Database IDs

• PubChem SID: 164237424
• PubChem CID: 44654934

CALCULATED PROPERTIES

• Acid pKa: 12.915241
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.8677199
• LogD (pH = 7.4): 0.86779886
• Log P: 0.86780035
• Molar Refractivity: 140.3212 cm^3
• Polarizability: 52.25035 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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