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

• ChemBase ID: 188333
• Molecular Formular: C22H32INO4
• Molecular Mass: 501.39825
• Monoisotopic Mass: 501.13760651
• SMILES: [N+]12([C@@H]([C@H](COC(=O)/C=C/c3c(c(OC)ccc3)OC)CCC1)CCCC2)C.[I-]
• Canonical SMILES: COc1c(cccc1OC)/C=C/C(=O)OC[C@@H]1CCC[N+]2([C@@H]1CCCC2)C.[I-]
• InChI: InChI=1S/C22H32NO4.HI/c1-23-14-5-4-10-19(23)18(9-7-15-23)16-27-21(24)13-12-17-8-6-11-20(25-2)22(17)26-3;/h6,8,11-13,18-19H,4-5,7,9-10,14-16H2,1-3H3;1H/q+1;/p-1/b13-12+;/t18-,19+,23?;/m0./s1
• InChIKey: UIPVIGNWDIOVSA-JKMUKFKVSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244243
• PubChem CID: 44658670

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.5232687
• LogD (pH = 7.4): -0.5232687
• Log P: -0.5232687
• Molar Refractivity: 118.6515 cm^3
• Polarizability: 41.748737 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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