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

• ChemBase ID: 188252
• Molecular Formular: C21H30INO3
• Molecular Mass: 471.37227
• Monoisotopic Mass: 471.12704183
• SMILES: [N+]12([C@@H]([C@H](COC(=O)/C=C/c3c(OC)cccc3)CCC1)CCCC2)C.[I-]
• Canonical SMILES: COc1ccccc1/C=C/C(=O)OC[C@@H]1CCC[N+]2([C@@H]1CCCC2)C.[I-]
• InChI: InChI=1S/C21H30NO3.HI/c1-22-14-6-5-10-19(22)18(9-7-15-22)16-25-21(23)13-12-17-8-3-4-11-20(17)24-2;/h3-4,8,11-13,18-19H,5-7,9-10,14-16H2,1-2H3;1H/q+1;/p-1/b13-12+;/t18-,19+,22?;/m0./s1
• InChIKey: CQSSZUSQJDUIJJ-RDTLQDCJSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244162
• PubChem CID: 44660113

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.36559743
• LogD (pH = 7.4): -0.36559743
• Log P: -0.36559743
• Molar Refractivity: 112.1883 cm^3
• Polarizability: 39.2313 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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