5-(2-cyanoethyl)-2,2,8-trimethyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-ium iodide

• ChemBase ID: 181829
• Molecular Formular: C17H22IN3
• Molecular Mass: 395.28115
• Monoisotopic Mass: 395.08584572
• SMILES: c12c(n(c3c1cc(cc3)C)CCC#N)CC[N+](C2)(C)C.[I-]
• Canonical SMILES: N#CCCn1c2ccc(cc2c2c1CC[N+](C2)(C)C)C.[I-]
• InChI: InChI=1S/C17H22N3.HI/c1-13-5-6-16-14(11-13)15-12-20(2,3)10-7-17(15)19(16)9-4-8-18;/h5-6,11H,4,7,9-10,12H2,1-3H3;1H/q+1;/p-1
• InChIKey: KNFUZHFFVKIUOT-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-cyanoethyl)-2,2,8-trimethyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-ium iodide
• IUPAC Traditional name: 5-(2-cyanoethyl)-2,2,8-trimethyl-1H,3H,4H-pyrido[4,3-b]indol-2-ium iodide

Database IDs

• PubChem SID: 164237739
• PubChem CID: 44659621

CALCULATED PROPERTIES

• Acid pKa: 19.204023
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -1.9077015
• LogD (pH = 7.4): -1.9077015
• Log P: -1.9077015
• Molar Refractivity: 94.5995 cm^3
• Polarizability: 32.562748 Å^3
• Polar Surface Area: 28.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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