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

• ChemBase ID: 202818
• Molecular Formular: C20H30INO3
• Molecular Mass: 459.36157
• Monoisotopic Mass: 459.12704183
• SMILES: [N+]12([C@@H]([C@H](COC(=O)COc3cc(ccc3)C)CCC1)CCCC2)C.[I-]
• Canonical SMILES: O=C(COc1cccc(c1)C)OC[C@@H]1CCC[N+]2([C@@H]1CCCC2)C.[I-]
• InChI: InChI=1S/C20H30NO3.HI/c1-16-7-5-9-18(13-16)23-15-20(22)24-14-17-8-6-12-21(2)11-4-3-10-19(17)21;/h5,7,9,13,17,19H,3-4,6,8,10-12,14-15H2,1-2H3;1H/q+1;/p-1/t17-,19+,21?;/m0./s1
• InChIKey: PVJKXUIGMLAXMJ-GMHWLWMSSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258728
• PubChem CID: 52993922

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.7703665
• LogD (pH = 7.4): -0.7703665
• Log P: -0.7703665
• Molar Refractivity: 106.3122 cm^3
• Polarizability: 37.479362 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