(1R,9aR)-1-{[(2,2-diphenylacetyl)oxy]methyl}-5-methyl-decahydroquinolizin-5-ium iodide

• ChemBase ID: 188473
• Molecular Formular: C25H32INO2
• Molecular Mass: 505.43155
• Monoisotopic Mass: 505.14777727
• SMILES: [N+]12([C@@H]([C@H](COC(=O)C(c3ccccc3)c3ccccc3)CCC1)CCCC2)C.[I-]
• Canonical SMILES: O=C(C(c1ccccc1)c1ccccc1)OC[C@@H]1CCC[N+]2([C@@H]1CCCC2)C.[I-]
• InChI: InChI=1S/C25H32NO2.HI/c1-26-17-9-8-16-23(26)22(15-10-18-26)19-28-25(27)24(20-11-4-2-5-12-20)21-13-6-3-7-14-21;/h2-7,11-14,22-24H,8-10,15-19H2,1H3;1H/q+1;/p-1/t22-,23+,26?;/m0./s1
• InChIKey: DEQLRSWRJKGQKV-PGWYNLIPSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244383
• PubChem CID: 44657204

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.7104386
• LogD (pH = 7.4): 0.7104386
• Log P: 0.7104386
• Molar Refractivity: 124.7003 cm^3
• Polarizability: 44.657166 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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