(1S,9aS)-1-({5-[(benzylsulfanyl)methyl]furan-2-carbonyloxy}methyl)-5-methyl-decahydroquinolizin-5-ium iodide

• ChemBase ID: 188700
• Molecular Formular: C24H32INO3S
• Molecular Mass: 541.48525
• Monoisotopic Mass: 541.11476289
• SMILES: [N+]12([C@H]([C@@H](COC(=O)c3oc(cc3)CSCc3ccccc3)CCC1)CCCC2)C.[I-]
• Canonical SMILES: O=C(c1ccc(o1)CSCc1ccccc1)OC[C@H]1CCC[N+]2([C@H]1CCCC2)C.[I-]
• InChI: InChI=1S/C24H32NO3S.HI/c1-25-14-6-5-11-22(25)20(10-7-15-25)16-27-24(26)23-13-12-21(28-23)18-29-17-19-8-3-2-4-9-19;/h2-4,8-9,12-13,20,22H,5-7,10-11,14-18H2,1H3;1H/q+1;/p-1/t20-,22+,25?;/m1./s1
• InChIKey: UPNOXQLONNNQMC-LJLBQCSYSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244610
• PubChem CID: 44656281

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.5695473
• LogD (pH = 7.4): 0.5695473
• Log P: 0.5695473
• Molar Refractivity: 130.5591 cm^3
• Polarizability: 46.380302 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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