(1S,9aS)-5-methyl-1-[(2-oxo-6-pentyl-2H-pyran-3-carbonyloxy)methyl]-decahydroquinolizin-5-ium iodide

• ChemBase ID: 188559
• Molecular Formular: C22H34INO4
• Molecular Mass: 503.41413
• Monoisotopic Mass: 503.15325657
• SMILES: c1(c(=O)oc(cc1)CCCCC)C(=O)OC[C@@H]1[C@H]2[N+](CCC1)(C)CCCC2.[I-]
• Canonical SMILES: CCCCCc1ccc(c(=O)o1)C(=O)OC[C@H]1CCC[N+]2([C@H]1CCCC2)C.[I-]
• InChI: InChI=1S/C22H34NO4.HI/c1-3-4-5-10-18-12-13-19(22(25)27-18)21(24)26-16-17-9-8-15-23(2)14-7-6-11-20(17)23;/h12-13,17,20H,3-11,14-16H2,1-2H3;1H/q+1;/p-1/t17-,20+,23?;/m1./s1
• InChIKey: NXVVUEWVJVJWNW-LLECMBBFSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9aS)-5-methyl-1-[(2-oxo-6-pentyl-2H-pyran-3-carbonyloxy)methyl]-decahydroquinolizin-5-ium iodide
• IUPAC Traditional name: (1S,9aS)-5-methyl-1-[(2-oxo-6-pentylpyran-3-carbonyloxy)methyl]-octahydro-1H-quinolizin-5-ium iodide

Database IDs

• PubChem SID: 164244469
• PubChem CID: 44658158

CALCULATED PROPERTIES

• Lipinski's Rule of Five: false
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.04755427
• LogD (pH = 7.4): 0.04755427
• Log P: 0.04755427
• Molar Refractivity: 118.9811 cm^3
• Polarizability: 41.575523 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 8

PROPERTIES

Product Information

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