(1R,9aR)-1-({[2-(2,4-dichlorophenoxy)acetyl]oxy}methyl)-5-methyl-decahydroquinolizin-5-ium iodide

• ChemBase ID: 189537
• Molecular Formular: C19H26Cl2INO3
• Molecular Mass: 514.22511
• Monoisotopic Mass: 513.03344706
• SMILES: [N+]12([C@@H]([C@H](COC(=O)COc3c(cc(cc3)Cl)Cl)CCC1)CCCC2)C.[I-]
• Canonical SMILES: O=C(COc1ccc(cc1Cl)Cl)OC[C@@H]1CCC[N+]2([C@@H]1CCCC2)C.[I-]
• InChI: InChI=1S/C19H26Cl2NO3.HI/c1-22-9-3-2-6-17(22)14(5-4-10-22)12-25-19(23)13-24-18-8-7-15(20)11-16(18)21;/h7-8,11,14,17H,2-6,9-10,12-13H2,1H3;1H/q+1;/p-1/t14-,17+,22?;/m0./s1
• InChIKey: WBCUFDSRDQHDIU-PWMLYRIMSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9aR)-1-({[2-(2,4-dichlorophenoxy)acetyl]oxy}methyl)-5-methyl-decahydroquinolizin-5-ium iodide
• IUPAC Traditional name: (1R,9aR)-1-({[2-(2,4-dichlorophenoxy)acetyl]oxy}methyl)-5-methyl-octahydro-1H-quinolizin-5-ium iodide

Database IDs

• PubChem SID: 164245447
• PubChem CID: 44656085

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.07569855
• LogD (pH = 7.4): -0.07569855
• Log P: -0.07569855
• Molar Refractivity: 110.8806 cm^3
• Polarizability: 39.50887 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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