(1S,9aR)-1-[3-ethoxy-2-(ethoxycarbonyl)-3-oxopropyl]-5-methyl-decahydroquinolizin-5-ium iodide

• ChemBase ID: 184803
• Molecular Formular: C18H32INO4
• Molecular Mass: 453.35545
• Monoisotopic Mass: 453.13760651
• SMILES: C(C[C@H]1[C@@H]2[N+](CCC1)(C)CCCC2)(C(=O)OCC)C(=O)OCC.[I-]
• Canonical SMILES: CCOC(=O)C(C(=O)OCC)C[C@@H]1CCC[N+]2([C@@H]1CCCC2)C.[I-]
• InChI: InChI=1S/C18H32NO4.HI/c1-4-22-17(20)15(18(21)23-5-2)13-14-9-8-12-19(3)11-7-6-10-16(14)19;/h14-16H,4-13H2,1-3H3;1H/q+1;/p-1/t14-,16+,19?;/m0./s1
• InChIKey: BOVSYLSDCKVNPE-VUWUDTBCSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9aR)-1-[3-ethoxy-2-(ethoxycarbonyl)-3-oxopropyl]-5-methyl-decahydroquinolizin-5-ium iodide
• IUPAC Traditional name: (1S,9aR)-1-[3-ethoxy-2-(ethoxycarbonyl)-3-oxopropyl]-5-methyl-octahydro-1H-quinolizin-5-ium iodide

Database IDs

• PubChem SID: 164240713
• PubChem CID: 44654689

CALCULATED PROPERTIES

• Acid pKa: 13.567959
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.5377164
• LogD (pH = 7.4): -1.5377074
• Log P: -1.5377165
• Molar Refractivity: 100.522 cm^3
• Polarizability: 35.433125 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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