(4aS,9bR)-5-(4-methoxy-4-oxobutanoyl)-2,2,8-trimethyl-1H,2H,3H,4H,4aH,5H,9bH-pyrido[4,3-b]indol-2-ium iodide

• ChemBase ID: 187589
• Molecular Formular: C19H27IN2O3
• Molecular Mass: 458.33375
• Monoisotopic Mass: 458.10664073
• SMILES: N1([C@@H]2[C@H](c3c1ccc(c3)C)C[N+](CC2)(C)C)C(=O)CCC(=O)OC.[I-]
• Canonical SMILES: COC(=O)CCC(=O)N1c2ccc(cc2[C@H]2[C@@H]1CC[N+](C2)(C)C)C.[I-]
• InChI: InChI=1S/C19H27N2O3.HI/c1-13-5-6-16-14(11-13)15-12-21(2,3)10-9-17(15)20(16)18(22)7-8-19(23)24-4;/h5-6,11,15,17H,7-10,12H2,1-4H3;1H/q+1;/p-1/t15-,17-;/m0./s1
• InChIKey: HLTHDPGISDQINP-NBLXOJGSSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,9bR)-5-(4-methoxy-4-oxobutanoyl)-2,2,8-trimethyl-1H,2H,3H,4H,4aH,5H,9bH-pyrido[4,3-b]indol-2-ium iodide
• IUPAC Traditional name: (4aS,9bR)-5-(4-methoxy-4-oxobutanoyl)-2,2,8-trimethyl-1H,3H,4H,4aH,9bH-pyrido[4,3-b]indol-2-ium iodide

Database IDs

• PubChem SID: 164243499
• PubChem CID: 44658696

CALCULATED PROPERTIES

• Acid pKa: 18.753208
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -2.9364483
• LogD (pH = 7.4): -2.9364483
• Log P: -2.9364483
• Molar Refractivity: 104.5586 cm^3
• Polarizability: 36.15732 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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