(1R,9aR)-5-methyl-1-[(2-oxo-2H-chromene-3-carbonyloxy)methyl]-decahydroquinolizin-5-ium iodide

• ChemBase ID: 188504
• Molecular Formular: C21H26INO4
• Molecular Mass: 483.33991
• Monoisotopic Mass: 483.09065632
• SMILES: c1(c(=O)oc2c(c1)cccc2)C(=O)OC[C@H]1[C@@H]2[N+](CCC1)(C)CCCC2.[I-]
• Canonical SMILES: O=C(c1cc2ccccc2oc1=O)OC[C@@H]1CCC[N+]2([C@@H]1CCCC2)C.[I-]
• InChI: InChI=1S/C21H26NO4.HI/c1-22-11-5-4-9-18(22)16(8-6-12-22)14-25-20(23)17-13-15-7-2-3-10-19(15)26-21(17)24;/h2-3,7,10,13,16,18H,4-6,8-9,11-12,14H2,1H3;1H/q+1;/p-1/t16-,18+,22?;/m0./s1
• InChIKey: UIUOCBUUEBPPOF-QQUXOMITSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9aR)-5-methyl-1-[(2-oxo-2H-chromene-3-carbonyloxy)methyl]-decahydroquinolizin-5-ium iodide
• IUPAC Traditional name: (1R,9aR)-5-methyl-1-[(2-oxochromene-3-carbonyloxy)methyl]-octahydro-1H-quinolizin-5-ium iodide

Database IDs

• PubChem SID: 164244414
• PubChem CID: 52993606

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.9734097
• LogD (pH = 7.4): -0.9734097
• Log P: -0.9734097
• Molar Refractivity: 110.2881 cm^3
• Polarizability: 38.57065 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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