(1S,9aS)-5-methyl-1-({2-oxo-1-oxaspiro[4.5]decane-4-carbonyloxy}methyl)-decahydroquinolizin-5-ium iodide

• ChemBase ID: 188036
• Molecular Formular: C21H34INO4
• Molecular Mass: 491.40343
• Monoisotopic Mass: 491.15325657
• SMILES: C1(C2(OC(=O)C1)CCCCC2)C(=O)OC[C@@H]1[C@H]2[N+](CCC1)(C)CCCC2.[I-]
• Canonical SMILES: O=C1CC(C2(O1)CCCCC2)C(=O)OC[C@H]1CCC[N+]2([C@H]1CCCC2)C.[I-]
• InChI: InChI=1S/C21H34NO4.HI/c1-22-12-6-3-9-18(22)16(8-7-13-22)15-25-20(24)17-14-19(23)26-21(17)10-4-2-5-11-21;/h16-18H,2-15H2,1H3;1H/q+1;/p-1/t16-,17?,18+,22?;/m1./s1
• InChIKey: OHLGFNVYIOQRIK-LIXONVIHSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9aS)-5-methyl-1-({2-oxo-1-oxaspiro[4.5]decane-4-carbonyloxy}methyl)-decahydroquinolizin-5-ium iodide
• IUPAC Traditional name: (1S,9aS)-5-methyl-1-({2-oxo-1-oxaspiro[4.5]decane-4-carbonyloxy}methyl)-octahydro-1H-quinolizin-5-ium iodide

Database IDs

• PubChem SID: 164243946
• PubChem CID: 44655406

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.3261032
• LogD (pH = 7.4): -1.3261032
• Log P: -1.3261032
• Molar Refractivity: 109.963 cm^3
• Polarizability: 39.50048 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: I-
• Description: Diastereomers
• Classification: Rare Derivatives of Natural Compounds