(1R)-5-methyl-1-{[4-(propan-2-yloxy)benzoyloxy]methyl}-decahydroquinolizin-5-ium iodide

• ChemBase ID: 188291
• Molecular Formular: C21H32INO3
• Molecular Mass: 473.38815
• Monoisotopic Mass: 473.14269189
• SMILES: [N+]12(C([C@H](COC(=O)c3ccc(OC(C)C)cc3)CCC1)CCCC2)C.[I-]
• Canonical SMILES: CC(Oc1ccc(cc1)C(=O)OC[C@@H]1CCC[N+]2(C1CCCC2)C)C.[I-]
• InChI: InChI=1S/C21H32NO3.HI/c1-16(2)25-19-11-9-17(10-12-19)21(23)24-15-18-7-6-14-22(3)13-5-4-8-20(18)22;/h9-12,16,18,20H,4-8,13-15H2,1-3H3;1H/q+1;/p-1/t18-,20?,22?;/m0./s1
• InChIKey: RZDOIGCNXLDYKU-IDJHTKJQSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R)-5-methyl-1-{[4-(propan-2-yloxy)benzoyloxy]methyl}-decahydroquinolizin-5-ium iodide
• IUPAC Traditional name: (1R)-1-[(4-isopropoxybenzoyloxy)methyl]-5-methyl-octahydro-1H-quinolizin-5-ium iodide

Database IDs

• PubChem SID: 164244201
• PubChem CID: 52993587

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.13080531
• LogD (pH = 7.4): -0.13080531
• Log P: -0.13080531
• Molar Refractivity: 111.61 cm^3
• Polarizability: 39.36844 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