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

• ChemBase ID: 189041
• Molecular Formular: C15H28INO2
• Molecular Mass: 381.29279
• Monoisotopic Mass: 381.11647714
• SMILES: [N+]12([C@@H]([C@H](COC(=O)C(C)C)CCC1)CCCC2)C.[I-]
• Canonical SMILES: O=C(C(C)C)OC[C@@H]1CCC[N+]2([C@@H]1CCCC2)C.[I-]
• InChI: InChI=1S/C15H28NO2.HI/c1-12(2)15(17)18-11-13-7-6-10-16(3)9-5-4-8-14(13)16;/h12-14H,4-11H2,1-3H3;1H/q+1;/p-1/t13-,14+,16?;/m0./s1
• InChIKey: HAVNMZHMGQLPFV-CGOFBKIQSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244951
• PubChem CID: 44658870

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -1.5571693
• LogD (pH = 7.4): -1.5571693
• Log P: -1.5571693
• Molar Refractivity: 84.5103 cm^3
• Polarizability: 29.12595 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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