(1R,9aR)-1-[(3-chlorobenzoyloxy)methyl]-5-methyl-decahydroquinolizin-5-ium iodide

• ChemBase ID: 188059
• Molecular Formular: C18H25ClINO2
• Molecular Mass: 449.75407
• Monoisotopic Mass: 449.06185473
• SMILES: [N+]12([C@@H]([C@H](COC(=O)c3cc(Cl)ccc3)CCC1)CCCC2)C.[I-]
• Canonical SMILES: Clc1cccc(c1)C(=O)OC[C@@H]1CCC[N+]2([C@@H]1CCCC2)C.[I-]
• InChI: InChI=1S/C18H25ClNO2.HI/c1-20-10-3-2-9-17(20)15(7-5-11-20)13-22-18(21)14-6-4-8-16(19)12-14;/h4,6,8,12,15,17H,2-3,5,7,9-11,13H2,1H3;1H/q+1;/p-1/t15-,17+,20?;/m0./s1
• InChIKey: RRSCRZZHNXKPIS-WLJXFPNOSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9aR)-1-[(3-chlorobenzoyloxy)methyl]-5-methyl-decahydroquinolizin-5-ium iodide
• IUPAC Traditional name: (1R,9aR)-1-[(3-chlorobenzoyloxy)methyl]-5-methyl-octahydro-1H-quinolizin-5-ium iodide

Database IDs

• PubChem SID: 164243969
• PubChem CID: 44655621

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.14247236
• LogD (pH = 7.4): -0.14247236
• Log P: -0.14247236
• Molar Refractivity: 100.7842 cm^3
• Polarizability: 35.035706 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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