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

• ChemBase ID: 188415
• Molecular Formular: C19H28INO2
• Molecular Mass: 429.33559
• Monoisotopic Mass: 429.11647714
• SMILES: [N+]12([C@@H]([C@H](COC(=O)Cc3ccccc3)CCC1)CCCC2)C.[I-]
• Canonical SMILES: O=C(Cc1ccccc1)OC[C@@H]1CCC[N+]2([C@@H]1CCCC2)C.[I-]
• InChI: InChI=1S/C19H28NO2.HI/c1-20-12-6-5-11-18(20)17(10-7-13-20)15-22-19(21)14-16-8-3-2-4-9-16;/h2-4,8-9,17-18H,5-7,10-15H2,1H3;1H/q+1;/p-1/t17-,18+,20?;/m0./s1
• InChIKey: KFTQEANRPIPSNE-VCRAMKLDSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244325
• PubChem CID: 44655837

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.9663516
• LogD (pH = 7.4): -0.9663516
• Log P: -0.9663516
• Molar Refractivity: 100.0308 cm^3
• Polarizability: 35.04237 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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