5-methyl-1-(1-phenylcyclopentanecarbonyloxy)-decahydroquinolizin-5-ium iodide

• ChemBase ID: 217332
• Molecular Formular: C22H32INO2
• Molecular Mass: 469.39945
• Monoisotopic Mass: 469.14777727
• SMILES: [N+]12(C(C(OC(=O)C3(c4ccccc4)CCCC3)CCC1)CCCC2)C.[I-]
• Canonical SMILES: O=C(C1(CCCC1)c1ccccc1)OC1CCC[N+]2(C1CCCC2)C.[I-]
• InChI: InChI=1S/C22H32NO2.HI/c1-23-16-8-5-12-19(23)20(13-9-17-23)25-21(24)22(14-6-7-15-22)18-10-3-2-4-11-18;/h2-4,10-11,19-20H,5-9,12-17H2,1H3;1H/q+1;/p-1
• InChIKey: SQEFPJCWMHUNLQ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1-(1-phenylcyclopentanecarbonyloxy)-decahydroquinolizin-5-ium iodide
• IUPAC Traditional name: 5-methyl-1-(1-phenylcyclopentanecarbonyloxy)-octahydro-1H-quinolizin-5-ium iodide

Database IDs

• PubChem SID: 164273242
• PubChem CID: 44668125

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.51330584
• LogD (pH = 7.4): 0.51330584
• Log P: 0.51330584
• Molar Refractivity: 111.5661 cm^3
• Polarizability: 39.84047 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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