copper bis(1-hexyl-2-methylpyridin-1-ium-3,4-diolate)

C24H36CuN2O4 — CID 139164120

IUPACcopper bis(1-hexyl-2-methylpyridin-1-ium-3,4-diolate)
SMILESCCCCCC[n+]1ccc([O-])c([O-])c1C.CCCCCC[n+]1ccc([O-])c([O-])c1C.[Cu+2]
InChIInChI=1S/2C12H19NO2.Cu/c2*1-3-4-5-6-8-13-9-7-11(14)12(15)10(13)2;/h2*7,9,15H,3-6,8H2,1-2H3;/q;;+2/p-2
InChIKeyXCFGXOSIPBIPKO-UHFFFAOYSA-L
MW480.11 g/mol
LogP2.02
Rot. Bonds10

About copper bis(1-hexyl-2-methylpyridin-1-ium-3,4-diolate)

copper bis(1-hexyl-2-methylpyridin-1-ium-3,4-diolate) (PubChem CID 139164120) has the molecular formula C24H36CuN2O4 and a molecular weight of 480.11 g/mol. Its IUPAC name is copper bis(1-hexyl-2-methylpyridin-1-ium-3,4-diolate).

Molecular Properties

Compound Namecopper bis(1-hexyl-2-methylpyridin-1-ium-3,4-diolate)
PubChem CID139164120
Molecular FormulaC24H36CuN2O4
Molecular Weight480.11 g/mol
Exact Mass479.20
IUPAC Namecopper bis(1-hexyl-2-methylpyridin-1-ium-3,4-diolate)
SMILESCCCCCC[n+]1ccc([O-])c([O-])c1C.CCCCCC[n+]1ccc([O-])c([O-])c1C.[Cu+2]
InChIInChI=1S/2C12H19NO2.Cu/c2*1-3-4-5-6-8-13-9-7-11(14)12(15)10(13)2;/h2*7,9,15H,3-6,8H2,1-2H3;/q;;+2/p-2
InChIKeyXCFGXOSIPBIPKO-UHFFFAOYSA-L
XLogP2.02
TPSA100.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.11
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2,3-dimethyl-1-octylpyridin-1-ium bromide
CID 46210877
2,3-dimethyl-1-octylpyridin-1-ium;hexafluoroantimony(1-)
CID 159998256
2-methyl-1,4-di(undecyl)pyridin-1-ium chloride
CID 71429960
1-hexadecylpyridin-1-ium-2-sulfonate
CID 89303849
2-pyridin-1-ium-1-yl-1-tetradecylpyridin-1-ium
CID 67556970
2-methyl-3-octyl-1,3-oxazol-3-ium
CID 151190612
3-hexyl-2-methyl-1,3-thiazol-3-ium
CID 151852754
3-heptyl-2-methyl-1,3-thiazol-3-ium
CID 87997438
1-heptyl-2-methylpyridin-1-ium;methanesulfonate
CID 171569976
4-methyl-1-pentylquinolin-1-ium
CID 86110329
1-heptyl-2-pyridin-1-ium-1-ylpyridin-1-ium dichloride
CID 70005221
1-tetradecyl-4-[1-[4-[4-(1-tetradecylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]pyridin-1-ium-4-yl]pyridin-1-ium
CID 102224171

Frequently Asked Questions

What is the IUPAC name of copper bis(1-hexyl-2-methylpyridin-1-ium-3,4-diolate)?
The IUPAC name of copper bis(1-hexyl-2-methylpyridin-1-ium-3,4-diolate) (CID 139164120) is copper bis(1-hexyl-2-methylpyridin-1-ium-3,4-diolate).
What is the SMILES notation for copper bis(1-hexyl-2-methylpyridin-1-ium-3,4-diolate)?
The canonical SMILES for copper bis(1-hexyl-2-methylpyridin-1-ium-3,4-diolate) is CCCCCC[n+]1ccc([O-])c([O-])c1C.CCCCCC[n+]1ccc([O-])c([O-])c1C.[Cu+2].
What is the InChIKey of copper bis(1-hexyl-2-methylpyridin-1-ium-3,4-diolate)?
The InChIKey is XCFGXOSIPBIPKO-UHFFFAOYSA-L. The full InChI is InChI=1S/2C12H19NO2.Cu/c2*1-3-4-5-6-8-13-9-7-11(14)12(15)10(13)2;/h2*7,9,15H,3-6,8H2,1-2H3;/q;;+2/p-2.
What are the key properties of copper bis(1-hexyl-2-methylpyridin-1-ium-3,4-diolate)?
copper bis(1-hexyl-2-methylpyridin-1-ium-3,4-diolate) has a molecular weight of 480.11 g/mol, XLogP of 2.02, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for copper bis(1-hexyl-2-methylpyridin-1-ium-3,4-diolate) is sourced from PubChem (CID 139164120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).