(1R,9aR)-1-{[(2-ethoxy-2-oxoacetyl)oxy]methyl}-5-methyl-decahydroquinolizin-5-ium iodide

• ChemBase ID: 188105
• Molecular Formular: C15H26INO4
• Molecular Mass: 411.27571
• Monoisotopic Mass: 411.09065632
• SMILES: [N+]12([C@@H]([C@H](COC(=O)C(=O)OCC)CCC1)CCCC2)C.[I-]
• Canonical SMILES: CCOC(=O)C(=O)OC[C@@H]1CCC[N+]2([C@@H]1CCCC2)C.[I-]
• InChI: InChI=1S/C15H26NO4.HI/c1-3-19-14(17)15(18)20-11-12-7-6-10-16(2)9-5-4-8-13(12)16;/h12-13H,3-11H2,1-2H3;1H/q+1;/p-1/t12-,13+,16?;/m0./s1
• InChIKey: UMVFWYMVHJUOOB-WXHDBQTKSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9aR)-1-{[(2-ethoxy-2-oxoacetyl)oxy]methyl}-5-methyl-decahydroquinolizin-5-ium iodide
• IUPAC Traditional name: (1R,9aR)-1-{[(2-ethoxy-2-oxoacetyl)oxy]methyl}-5-methyl-octahydro-1H-quinolizin-5-ium iodide

Database IDs

• PubChem SID: 164244015
• PubChem CID: 44657118

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.8717287
• LogD (pH = 7.4): -1.8717287
• Log P: -1.8717287
• Molar Refractivity: 86.6215 cm^3
• Polarizability: 29.927095 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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