(1S,9aS)-1-({1-[(benzyloxy)carbonyl]pyrrolidine-2-carbonyloxy}methyl)-5-methyl-decahydroquinolizin-5-ium iodide

• ChemBase ID: 188536
• Molecular Formular: C24H35IN2O4
• Molecular Mass: 542.45017
• Monoisotopic Mass: 542.16415561
• SMILES: N1(C(=O)OCc2ccccc2)C(C(=O)OC[C@@H]2[C@H]3[N+](CCC2)(C)CCCC3)CCC1.[I-]
• Canonical SMILES: O=C(C1CCCN1C(=O)OCc1ccccc1)OC[C@H]1CCC[N+]2([C@H]1CCCC2)C.[I-]
• InChI: InChI=1S/C24H35N2O4.HI/c1-26-15-6-5-13-22(26)20(11-8-16-26)18-29-23(27)21-12-7-14-25(21)24(28)30-17-19-9-3-2-4-10-19;/h2-4,9-10,20-22H,5-8,11-18H2,1H3;1H/q+1;/p-1/t20-,21?,22+,26?;/m1./s1
• InChIKey: FFQPTHVROWSARO-XERROJGQSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9aS)-1-({1-[(benzyloxy)carbonyl]pyrrolidine-2-carbonyloxy}methyl)-5-methyl-decahydroquinolizin-5-ium iodide
• IUPAC Traditional name: (1S,9aS)-1-({1-[(benzyloxy)carbonyl]pyrrolidine-2-carbonyloxy}methyl)-5-methyl-octahydro-1H-quinolizin-5-ium iodide

Database IDs

• PubChem SID: 164244446
• PubChem CID: 44657134

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.7207806
• LogD (pH = 7.4): -0.7207806
• Log P: -0.7207806
• Molar Refractivity: 126.5316 cm^3
• Polarizability: 45.420883 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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