(1R)-1-({[(2E)-3-(3,4-dimethoxyphenyl)-2-(phenylformamido)prop-2-enoyl]oxy}methyl)-5-methyl-decahydroquinolizin-5-ium iodide

• ChemBase ID: 202194
• Molecular Formular: C29H37IN2O5
• Molecular Mass: 620.51895
• Monoisotopic Mass: 620.17472029
• SMILES: [N+]12(C([C@H](COC(=O)/C(=C\c3cc(c(cc3)OC)OC)/NC(=O)c3ccccc3)CCC1)CCCC2)C.[I-]
• Canonical SMILES: COc1cc(ccc1OC)/C=C(\C(=O)OC[C@@H]1CCC[N+]2(C1CCCC2)C)/NC(=O)c1ccccc1.[I-]
• InChI: InChI=1S/C29H36N2O5.HI/c1-31-16-8-7-13-25(31)23(12-9-17-31)20-36-29(33)24(30-28(32)22-10-5-4-6-11-22)18-21-14-15-26(34-2)27(19-21)35-3;/h4-6,10-11,14-15,18-19,23,25H,7-9,12-13,16-17,20H2,1-3H3;1H/b24-18+;/t23-,25?,31?;/m0./s1
• InChIKey: HSZFTVQRXWKKRA-VJSVPUSVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R)-1-({[(2E)-3-(3,4-dimethoxyphenyl)-2-(phenylformamido)prop-2-enoyl]oxy}methyl)-5-methyl-decahydroquinolizin-5-ium iodide
• IUPAC Traditional name: (1R)-1-({[(2E)-3-(3,4-dimethoxyphenyl)-2-(phenylformamido)prop-2-enoyl]oxy}methyl)-5-methyl-octahydro-1H-quinolizin-5-ium iodide

Database IDs

• PubChem SID: 164258104
• PubChem CID: 44668220

CALCULATED PROPERTIES

• Acid pKa: 13.148949
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.0060848556
• LogD (pH = 7.4): -0.005975888
• Log P: -0.006086245
• Molar Refractivity: 152.3907 cm^3
• Polarizability: 54.173332 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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