(1R,9aR)-1-[(2-chlorobenzoyloxy)methyl]-5-methyl-decahydroquinolizin-5-ium iodide

• ChemBase ID: 188460
• Molecular Formular: C18H25ClINO2
• Molecular Mass: 449.75407
• Monoisotopic Mass: 449.06185473
• SMILES: [N+]12([C@@H]([C@H](COC(=O)c3c(Cl)cccc3)CCC1)CCCC2)C.[I-]
• Canonical SMILES: O=C(c1ccccc1Cl)OC[C@@H]1CCC[N+]2([C@@H]1CCCC2)C.[I-]
• InChI: InChI=1S/C18H25ClNO2.HI/c1-20-11-5-4-10-17(20)14(7-6-12-20)13-22-18(21)15-8-2-3-9-16(15)19;/h2-3,8-9,14,17H,4-7,10-13H2,1H3;1H/q+1;/p-1/t14-,17+,20?;/m0./s1
• InChIKey: MBFORLHXSICDRY-YLIJTCMOSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9aR)-1-[(2-chlorobenzoyloxy)methyl]-5-methyl-decahydroquinolizin-5-ium iodide
• IUPAC Traditional name: (1R,9aR)-1-[(2-chlorobenzoyloxy)methyl]-5-methyl-octahydro-1H-quinolizin-5-ium iodide

Database IDs

• PubChem SID: 164244370
• PubChem CID: 44658560

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: 35.054783 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