(1S,9aS)-1-(ethoxycarbonyl)-5-methyl-decahydroquinolizin-5-ium iodide

• ChemBase ID: 180775
• Molecular Formular: C13H24INO2
• Molecular Mass: 353.23963
• Monoisotopic Mass: 353.08517701
• SMILES: [N+]12([C@H]([C@@H](C(=O)OCC)CCC1)CCCC2)C.[I-]
• Canonical SMILES: CCOC(=O)[C@H]1CCC[N+]2([C@H]1CCCC2)C.[I-]
• InChI: InChI=1S/C13H24NO2.HI/c1-3-16-13(15)11-7-6-10-14(2)9-5-4-8-12(11)14;/h11-12H,3-10H2,1-2H3;1H/q+1;/p-1/t11-,12-,14?;/m0./s1
• InChIKey: KEWGAKOGJBKOEX-XROLDHBGSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9aS)-1-(ethoxycarbonyl)-5-methyl-decahydroquinolizin-5-ium iodide
• IUPAC Traditional name: (1S,9aS)-1-(ethoxycarbonyl)-5-methyl-octahydro-1H-quinolizin-5-ium iodide

Database IDs

• PubChem SID: 164236685
• PubChem CID: 52993135

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -2.330314
• LogD (pH = 7.4): -2.330314
• Log P: -2.330314
• Molar Refractivity: 75.4595 cm^3
• Polarizability: 25.44407 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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