(1R,9aR)-1-{[1-(4-chlorophenyl)cyclopentanecarbonyloxy]methyl}-5-methyl-decahydroquinolizin-5-ium iodide

• ChemBase ID: 188169
• Molecular Formular: C23H33ClINO2
• Molecular Mass: 517.87109
• Monoisotopic Mass: 517.12445498
• SMILES: [N+]12([C@@H]([C@H](COC(=O)C3(c4ccc(cc4)Cl)CCCC3)CCC1)CCCC2)C.[I-]
• Canonical SMILES: Clc1ccc(cc1)C1(CCCC1)C(=O)OC[C@@H]1CCC[N+]2([C@@H]1CCCC2)C.[I-]
• InChI: InChI=1S/C23H33ClNO2.HI/c1-25-15-5-2-8-21(25)18(7-6-16-25)17-27-22(26)23(13-3-4-14-23)19-9-11-20(24)12-10-19;/h9-12,18,21H,2-8,13-17H2,1H3;1H/q+1;/p-1/t18-,21+,25?;/m0./s1
• InChIKey: LPWQAZDYEFCSPO-KNEKBNMNSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9aR)-1-{[1-(4-chlorophenyl)cyclopentanecarbonyloxy]methyl}-5-methyl-decahydroquinolizin-5-ium iodide
• IUPAC Traditional name: (1R,9aR)-1-{[1-(4-chlorophenyl)cyclopentanecarbonyloxy]methyl}-5-methyl-octahydro-1H-quinolizin-5-ium iodide

Database IDs

• PubChem SID: 164244079
• PubChem CID: 44654959

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.1621051
• LogD (pH = 7.4): 1.1621051
• Log P: 1.1621051
• Molar Refractivity: 121.3109 cm^3
• Polarizability: 43.53356 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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