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

• ChemBase ID: 192562
• Molecular Formular: C25H32INO3
• Molecular Mass: 521.43095
• Monoisotopic Mass: 521.14269189
• SMILES: [N+]12([C@@H]([C@H](COC(=O)C(c3ccccc3)(c3ccccc3)O)CCC1)CCCC2)C.[I-]
• Canonical SMILES: O=C(C(c1ccccc1)(c1ccccc1)O)OC[C@@H]1CCC[N+]2([C@@H]1CCCC2)C.[I-]
• InChI: InChI=1S/C25H32NO3.HI/c1-26-17-9-8-16-23(26)20(11-10-18-26)19-29-24(27)25(28,21-12-4-2-5-13-21)22-14-6-3-7-15-22;/h2-7,12-15,20,23,28H,8-11,16-19H2,1H3;1H/q+1;/p-1/t20-,23+,26?;/m0./s1
• InChIKey: RDGKITHSGLUWRP-OFOYIYFCSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248472
• PubChem CID: 44656717

CALCULATED PROPERTIES

• Acid pKa: 11.050571
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.019775454
• LogD (pH = 7.4): -0.017958995
• Log P: -0.019798668
• Molar Refractivity: 126.1473 cm^3
• Polarizability: 45.246258 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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