copper;bis((2,2-dicyano-1-sulfaniumylethenyl)sulfanium);tetrabutylazanium

C24H44CuN5S4+7 — CID 54606880

IUPACcopper;bis((2,2-dicyano-1-sulfaniumylethenyl)sulfanium);tetrabutylazanium
SMILESCCCC[N+](CCCC)(CCCC)CCCC.N#CC(C#N)=C([SH2+])[SH2+].N#CC(C#N)=C([SH2+])[SH2+].[Cu+2]
InChIInChI=1S/C16H36N.2C4H2N2S2.Cu/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;2*5-1-3(2-6)4(7)8;/h5-16H2,1-4H3;2*7-8H;/q+1;;;+2/p+4
InChIKeyPIVQHAQQTGJQBP-UHFFFAOYSA-R
MW594.47 g/mol
LogP3.54
Rot. Bonds12

About copper;bis((2,2-dicyano-1-sulfaniumylethenyl)sulfanium);tetrabutylazanium

copper;bis((2,2-dicyano-1-sulfaniumylethenyl)sulfanium);tetrabutylazanium (PubChem CID 54606880) has the molecular formula C24H44CuN5S4+7 and a molecular weight of 594.47 g/mol. Its IUPAC name is copper;bis((2,2-dicyano-1-sulfaniumylethenyl)sulfanium);tetrabutylazanium.

Molecular Properties

Compound Namecopper;bis((2,2-dicyano-1-sulfaniumylethenyl)sulfanium);tetrabutylazanium
PubChem CID54606880
Molecular FormulaC24H44CuN5S4+7
Molecular Weight594.47 g/mol
Exact Mass593.17
IUPAC Namecopper;bis((2,2-dicyano-1-sulfaniumylethenyl)sulfanium);tetrabutylazanium
SMILESCCCC[N+](CCCC)(CCCC)CCCC.N#CC(C#N)=C([SH2+])[SH2+].N#CC(C#N)=C([SH2+])[SH2+].[Cu+2]
InChIInChI=1S/C16H36N.2C4H2N2S2.Cu/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;2*5-1-3(2-6)4(7)8;/h5-16H2,1-4H3;2*7-8H;/q+1;;;+2/p+4
InChIKeyPIVQHAQQTGJQBP-UHFFFAOYSA-R
XLogP3.54
TPSA95.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.47
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_D(3)', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

tetrabutylazanium;pentahydrate
CID 173386676
cyanic acid;tetrapentylazanium
CID 88689750
tetrabutylazanium;fluoride;dihydrate
CID 22343550
2-cyanoprop-1-enylideneazanide;tetrabutylazanium
CID 139725157
cesium;hydride;tetrabutylazanium;hydrate
CID 174975191
tetrabutylazanium hydroxide
CID 2723671
butyl(tripentyl)azanium
CID 14022644
dodecane;tetrabutylazanium
CID 173225937
2-[bis(sulfaniumyl)methylidene]propanedinitrilium;2-[bis(sulfanyl)methylidene]propanedinitrile;2-[bis(sulfanyl)methylidene]propanedinitrilium;chromium(3+);tetrapropylazanium
CID 171377006
ethanol;tetrabutylazanium;chloride
CID 175552872
phosphoric acid;tetrabutylazanium;hydrate
CID 170920427
silane;tetrabutylazanium;fluoride
CID 174896730

Frequently Asked Questions

What is the IUPAC name of copper;bis((2,2-dicyano-1-sulfaniumylethenyl)sulfanium);tetrabutylazanium?
The IUPAC name of copper;bis((2,2-dicyano-1-sulfaniumylethenyl)sulfanium);tetrabutylazanium (CID 54606880) is copper;bis((2,2-dicyano-1-sulfaniumylethenyl)sulfanium);tetrabutylazanium.
What is the SMILES notation for copper;bis((2,2-dicyano-1-sulfaniumylethenyl)sulfanium);tetrabutylazanium?
The canonical SMILES for copper;bis((2,2-dicyano-1-sulfaniumylethenyl)sulfanium);tetrabutylazanium is CCCC[N+](CCCC)(CCCC)CCCC.N#CC(C#N)=C([SH2+])[SH2+].N#CC(C#N)=C([SH2+])[SH2+].[Cu+2].
What is the InChIKey of copper;bis((2,2-dicyano-1-sulfaniumylethenyl)sulfanium);tetrabutylazanium?
The InChIKey is PIVQHAQQTGJQBP-UHFFFAOYSA-R. The full InChI is InChI=1S/C16H36N.2C4H2N2S2.Cu/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;2*5-1-3(2-6)4(7)8;/h5-16H2,1-4H3;2*7-8H;/q+1;;;+2/p+4.
What are the key properties of copper;bis((2,2-dicyano-1-sulfaniumylethenyl)sulfanium);tetrabutylazanium?
copper;bis((2,2-dicyano-1-sulfaniumylethenyl)sulfanium);tetrabutylazanium has a molecular weight of 594.47 g/mol, XLogP of 3.54, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for copper;bis((2,2-dicyano-1-sulfaniumylethenyl)sulfanium);tetrabutylazanium is sourced from PubChem (CID 54606880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).