(1R,9aR)-5-methyl-1-({[1-(4-methylmorpholin-4-ium-4-yl)propan-2-yl]oxy}methyl)-decahydroquinolizin-5-ium diiodide

• ChemBase ID: 189746
• Molecular Formular: C19H38I2N2O2
• Molecular Mass: 580.32616
• Monoisotopic Mass: 580.10227447
• SMILES: [N+]12([C@@H]([C@H](COC(C[N+]3(CCOCC3)C)C)CCC1)CCCC2)C.[I-].[I-]
• Canonical SMILES: CC(C[N+]1(C)CCOCC1)OC[C@@H]1CCC[N+]2([C@@H]1CCCC2)C.[I-].[I-]
• InChI: InChI=1S/C19H38N2O2.2HI/c1-17(15-20(2)11-13-22-14-12-20)23-16-18-7-6-10-21(3)9-5-4-8-19(18)21;;/h17-19H,4-16H2,1-3H3;2*1H/q+2;;/p-2/t17?,18-,19+,21?;;/m0../s1
• InChIKey: JPZNIRNOFPVMCV-QVWKYUCVSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9aR)-5-methyl-1-({[1-(4-methylmorpholin-4-ium-4-yl)propan-2-yl]oxy}methyl)-decahydroquinolizin-5-ium diiodide
• IUPAC Traditional name: (1R,9aR)-5-methyl-1-({[1-(4-methylmorpholin-4-ium-4-yl)propan-2-yl]oxy}methyl)-octahydro-1H-quinolizin-5-ium diiodide

Database IDs

• PubChem SID: 164245656
• PubChem CID: 44658458

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -6.5443077
• LogD (pH = 7.4): -6.5443077
• Log P: -6.5443077
• Molar Refractivity: 118.3346 cm^3
• Polarizability: 37.848 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: 2 I-
• Description: Diastereomers
• Classification: Derivatives & analogs of Natural Compounds