bis([(Z)-1,2-dicyano-2-sulfaniumylethenyl]sulfanium);iron(2+);tetraethylazanium

C16H28FeN5S4+7 — CID 54606892

IUPACbis([(Z)-1,2-dicyano-2-sulfaniumylethenyl]sulfanium);iron(2+);tetraethylazanium
SMILESCC[N+](CC)(CC)CC.N#C/C([SH2+])=C(/[SH2+])C#N.N#C/C([SH2+])=C(/[SH2+])C#N.[Fe+2]
InChIInChI=1S/C8H20N.2C4H2N2S2.Fe/c1-5-9(6-2,7-3)8-4;2*5-1-3(7)4(8)2-6;/h5-8H2,1-4H3;2*7-8H;/q+1;;;+2/p+4/b;2*4-3-;
InChIKeyKMOXDULMTYDUTH-QDMRRLORSA-R
MW474.55 g/mol
LogP0.42
Rot. Bonds4

About bis([(Z)-1,2-dicyano-2-sulfaniumylethenyl]sulfanium);iron(2+);tetraethylazanium

bis([(Z)-1,2-dicyano-2-sulfaniumylethenyl]sulfanium);iron(2+);tetraethylazanium (PubChem CID 54606892) has the molecular formula C16H28FeN5S4+7 and a molecular weight of 474.55 g/mol. Its IUPAC name is bis([(Z)-1,2-dicyano-2-sulfaniumylethenyl]sulfanium);iron(2+);tetraethylazanium.

Molecular Properties

Compound Namebis([(Z)-1,2-dicyano-2-sulfaniumylethenyl]sulfanium);iron(2+);tetraethylazanium
PubChem CID54606892
Molecular FormulaC16H28FeN5S4+7
Molecular Weight474.55 g/mol
Exact Mass474.05
IUPAC Namebis([(Z)-1,2-dicyano-2-sulfaniumylethenyl]sulfanium);iron(2+);tetraethylazanium
SMILESCC[N+](CC)(CC)CC.N#C/C([SH2+])=C(/[SH2+])C#N.N#C/C([SH2+])=C(/[SH2+])C#N.[Fe+2]
InChIInChI=1S/C8H20N.2C4H2N2S2.Fe/c1-5-9(6-2,7-3)8-4;2*5-1-3(7)4(8)2-6;/h5-8H2,1-4H3;2*7-8H;/q+1;;;+2/p+4/b;2*4-3-;
InChIKeyKMOXDULMTYDUTH-QDMRRLORSA-R
XLogP0.42
TPSA95.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.55
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

iron(2+);tetraethylazanium
CID 159930273
tetraethylazanium;thiocyanic acid
CID 87060166
hydroxylamine;tetraethylazanium;hydrate
CID 174752646
tetraethylazanium;fluoride;dihydrate
CID 2776564
dicyanoboranuide;tetraethylazanium
CID 90098883
methanol;tetraethylazanium;hydroxide
CID 159654840
acetonitrile;oxalate;bis(tetraethylazanium)
CID 173440202
tetraethylazanium hydroxide
CID 6509
hydrogen borate;bis(tetraethylazanium);hydrate
CID 158878583
tris(tetraethylazanium);borate;hydrate
CID 162118496
copper;bis((2,2-dicyano-1-sulfaniumylethenyl)sulfanium);tetrabutylazanium
CID 54606880
methylazanium;tetraethylazanium;chloride;iodide
CID 172809050

Frequently Asked Questions

What is the IUPAC name of bis([(Z)-1,2-dicyano-2-sulfaniumylethenyl]sulfanium);iron(2+);tetraethylazanium?
The IUPAC name of bis([(Z)-1,2-dicyano-2-sulfaniumylethenyl]sulfanium);iron(2+);tetraethylazanium (CID 54606892) is bis([(Z)-1,2-dicyano-2-sulfaniumylethenyl]sulfanium);iron(2+);tetraethylazanium.
What is the SMILES notation for bis([(Z)-1,2-dicyano-2-sulfaniumylethenyl]sulfanium);iron(2+);tetraethylazanium?
The canonical SMILES for bis([(Z)-1,2-dicyano-2-sulfaniumylethenyl]sulfanium);iron(2+);tetraethylazanium is CC[N+](CC)(CC)CC.N#C/C([SH2+])=C(/[SH2+])C#N.N#C/C([SH2+])=C(/[SH2+])C#N.[Fe+2].
What is the InChIKey of bis([(Z)-1,2-dicyano-2-sulfaniumylethenyl]sulfanium);iron(2+);tetraethylazanium?
The InChIKey is KMOXDULMTYDUTH-QDMRRLORSA-R. The full InChI is InChI=1S/C8H20N.2C4H2N2S2.Fe/c1-5-9(6-2,7-3)8-4;2*5-1-3(7)4(8)2-6;/h5-8H2,1-4H3;2*7-8H;/q+1;;;+2/p+4/b;2*4-3-;.
What are the key properties of bis([(Z)-1,2-dicyano-2-sulfaniumylethenyl]sulfanium);iron(2+);tetraethylazanium?
bis([(Z)-1,2-dicyano-2-sulfaniumylethenyl]sulfanium);iron(2+);tetraethylazanium has a molecular weight of 474.55 g/mol, XLogP of 0.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis([(Z)-1,2-dicyano-2-sulfaniumylethenyl]sulfanium);iron(2+);tetraethylazanium is sourced from PubChem (CID 54606892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).