(1R,9aR)-1-{[(6-methoxy-6-oxohexanoyl)oxy]methyl}-5-methyl-decahydroquinolizin-5-ium iodide

• ChemBase ID: 188044
• Molecular Formular: C18H32INO4
• Molecular Mass: 453.35545
• Monoisotopic Mass: 453.13760651
• SMILES: [N+]12([C@@H]([C@H](COC(=O)CCCCC(=O)OC)CCC1)CCCC2)C.[I-]
• Canonical SMILES: COC(=O)CCCCC(=O)OC[C@@H]1CCC[N+]2([C@@H]1CCCC2)C.[I-]
• InChI: InChI=1S/C18H32NO4.HI/c1-19-12-6-5-9-16(19)15(8-7-13-19)14-23-18(21)11-4-3-10-17(20)22-2;/h15-16H,3-14H2,1-2H3;1H/q+1;/p-1/t15-,16+,19?;/m0./s1
• InChIKey: FCYSSZKVDKFCLR-KDQOMFNESA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9aR)-1-{[(6-methoxy-6-oxohexanoyl)oxy]methyl}-5-methyl-decahydroquinolizin-5-ium iodide
• IUPAC Traditional name: (1R,9aR)-1-{[(6-methoxy-6-oxohexanoyl)oxy]methyl}-5-methyl-octahydro-1H-quinolizin-5-ium iodide

Database IDs

• PubChem SID: 164243954
• PubChem CID: 44655717

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.9407973
• LogD (pH = 7.4): -1.9407973
• Log P: -1.9407973
• Molar Refractivity: 100.1733 cm^3
• Polarizability: 35.433125 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: I-
• Classification: Rare Derivatives of Natural Compounds