[(1S,9aS)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 5-(benzylsulfanylmethyl)furan-2-carboxylate iodide

C24H32INO3S — CID 44656281

IUPAC[(1S,9aS)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 5-(benzylsulfanylmethyl)furan-2-carboxylate iodide
SMILESC[N+]12CCCC[C@H]1[C@@H](COC(=O)c1ccc(CSCc3ccccc3)o1)CCC2.[I-]
InChIInChI=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
InChIKeyUPNOXQLONNNQMC-LJLBQCSYSA-M
MW541.50 g/mol
LogP2.28
Rot. Bonds7

About [(1S,9aS)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 5-(benzylsulfanylmethyl)furan-2-carboxylate iodide

[(1S,9aS)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 5-(benzylsulfanylmethyl)furan-2-carboxylate iodide (PubChem CID 44656281) has the molecular formula C24H32INO3S and a molecular weight of 541.50 g/mol. Its IUPAC name is [(1S,9aS)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 5-(benzylsulfanylmethyl)furan-2-carboxylate iodide.

Molecular Properties

Compound Name[(1S,9aS)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 5-(benzylsulfanylmethyl)furan-2-carboxylate iodide
PubChem CID44656281
Molecular FormulaC24H32INO3S
Molecular Weight541.50 g/mol
Exact Mass541.11
IUPAC Name[(1S,9aS)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 5-(benzylsulfanylmethyl)furan-2-carboxylate iodide
SMILESC[N+]12CCCC[C@H]1[C@@H](COC(=O)c1ccc(CSCc3ccccc3)o1)CCC2.[I-]
InChIInChI=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
InChIKeyUPNOXQLONNNQMC-LJLBQCSYSA-M
XLogP2.28
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.50
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [(1S,9aS)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 5-(benzylsulfanylmethyl)furan-2-carboxylate iodide with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,9aS)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 5-(benzylsulfanylmethyl)furan-2-carboxylate iodide?
The IUPAC name of [(1S,9aS)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 5-(benzylsulfanylmethyl)furan-2-carboxylate iodide (CID 44656281) is [(1S,9aS)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 5-(benzylsulfanylmethyl)furan-2-carboxylate iodide.
What is the SMILES notation for [(1S,9aS)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 5-(benzylsulfanylmethyl)furan-2-carboxylate iodide?
The canonical SMILES for [(1S,9aS)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 5-(benzylsulfanylmethyl)furan-2-carboxylate iodide is C[N+]12CCCC[C@H]1[C@@H](COC(=O)c1ccc(CSCc3ccccc3)o1)CCC2.[I-].
What is the InChIKey of [(1S,9aS)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 5-(benzylsulfanylmethyl)furan-2-carboxylate iodide?
The InChIKey is UPNOXQLONNNQMC-LJLBQCSYSA-M. The full InChI is 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.
What are the key properties of [(1S,9aS)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 5-(benzylsulfanylmethyl)furan-2-carboxylate iodide?
[(1S,9aS)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 5-(benzylsulfanylmethyl)furan-2-carboxylate iodide has a molecular weight of 541.50 g/mol, XLogP of 2.28, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,9aS)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 5-(benzylsulfanylmethyl)furan-2-carboxylate iodide is sourced from PubChem (CID 44656281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).