(1S,9aS)-1-{[4-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)benzoyloxy]methyl}-5-methyl-decahydroquinolizin-5-ium iodide

• ChemBase ID: 188407
• Molecular Formular: C22H27IN2O4
• Molecular Mass: 510.36525
• Monoisotopic Mass: 510.10155535
• SMILES: N1(C(=O)C=CC1=O)c1ccc(C(=O)OC[C@@H]2[C@H]3[N+](CCC2)(C)CCCC3)cc1.[I-]
• Canonical SMILES: O=C1C=CC(=O)N1c1ccc(cc1)C(=O)OC[C@H]1CCC[N+]2([C@H]1CCCC2)C.[I-]
• InChI: InChI=1S/C22H27N2O4.HI/c1-24-13-3-2-6-19(24)17(5-4-14-24)15-28-22(27)16-7-9-18(10-8-16)23-20(25)11-12-21(23)26;/h7-12,17,19H,2-6,13-15H2,1H3;1H/q+1;/p-1/t17-,19+,24?;/m1./s1
• InChIKey: WMJKHEWWPUIZPT-ZTEAAVNSSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9aS)-1-{[4-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)benzoyloxy]methyl}-5-methyl-decahydroquinolizin-5-ium iodide
• IUPAC Traditional name: (1S,9aS)-1-{[4-(2,5-dioxopyrrol-1-yl)benzoyloxy]methyl}-5-methyl-octahydro-1H-quinolizin-5-ium iodide

Database IDs

• PubChem SID: 164244317
• PubChem CID: 52993598

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.474032
• LogD (pH = 7.4): -1.4740312
• Log P: -1.4740312
• Molar Refractivity: 117.9471 cm^3
• Polarizability: 40.8408 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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