(1R,9aR)-1-{[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyloxy]methyl}-5-methyl-decahydroquinolizin-5-ium iodide

• ChemBase ID: 189448
• Molecular Formular: C22H28ClIN2O3
• Molecular Mass: 530.82679
• Monoisotopic Mass: 530.08331845
• SMILES: c1(c(C(=O)OC[C@H]2[C@@H]3[N+](CCC2)(C)CCCC3)c(on1)C)c1c(Cl)cccc1.[I-]
• Canonical SMILES: O=C(c1c(C)onc1c1ccccc1Cl)OC[C@@H]1CCC[N+]2([C@@H]1CCCC2)C.[I-]
• InChI: InChI=1S/C22H28ClN2O3.HI/c1-15-20(21(24-28-15)17-9-3-4-10-18(17)23)22(26)27-14-16-8-7-13-25(2)12-6-5-11-19(16)25;/h3-4,9-10,16,19H,5-8,11-14H2,1-2H3;1H/q+1;/p-1/t16-,19+,25?;/m0./s1
• InChIKey: NGQUWPYSLHZACD-MDORPIIGSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9aR)-1-{[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyloxy]methyl}-5-methyl-decahydroquinolizin-5-ium iodide
• IUPAC Traditional name: (1R,9aR)-1-{[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyloxy]methyl}-5-methyl-octahydro-1H-quinolizin-5-ium iodide

Database IDs

• PubChem SID: 164245358
• PubChem CID: 44660301

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.45470968
• LogD (pH = 7.4): 0.45471004
• Log P: 0.45471007
• Molar Refractivity: 122.1401 cm^3
• Polarizability: 43.759727 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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