(1R,9aR)-5-methyl-1-({[(2E)-3-phenylprop-2-enoyl]oxy}methyl)-decahydroquinolizin-5-ium iodide

• ChemBase ID: 188183
• Molecular Formular: C20H28INO2
• Molecular Mass: 441.34629
• Monoisotopic Mass: 441.11647714
• SMILES: [N+]12([C@@H]([C@H](COC(=O)/C=C/c3ccccc3)CCC1)CCCC2)C.[I-]
• Canonical SMILES: O=C(/C=C/c1ccccc1)OC[C@@H]1CCC[N+]2([C@@H]1CCCC2)C.[I-]
• InChI: InChI=1S/C20H28NO2.HI/c1-21-14-6-5-11-19(21)18(10-7-15-21)16-23-20(22)13-12-17-8-3-2-4-9-17;/h2-4,8-9,12-13,18-19H,5-7,10-11,14-16H2,1H3;1H/q+1;/p-1/b13-12+;/t18-,19+,21?;/m0./s1
• InChIKey: RQSJKPVNNULLOY-CSFJXTAPSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9aR)-5-methyl-1-({[(2E)-3-phenylprop-2-enoyl]oxy}methyl)-decahydroquinolizin-5-ium iodide
• IUPAC Traditional name: (1R,9aR)-5-methyl-1-({[(2E)-3-phenylprop-2-enoyl]oxy}methyl)-octahydro-1H-quinolizin-5-ium iodide

Database IDs

• PubChem SID: 164244093
• PubChem CID: 44659456

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.20792617
• LogD (pH = 7.4): -0.20792617
• Log P: -0.20792617
• Molar Refractivity: 105.7251 cm^3
• Polarizability: 36.72343 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