carbanide;bis(2-hydroxyethanethiolate);hydroxylamine;iron;iron(2+);nitroxyl anion

C5H19Fe2N3O5S2-2 — CID 162015339

IUPACcarbanide;bis(2-hydroxyethanethiolate);hydroxylamine;iron;iron(2+);nitroxyl anion
SMILESNO.NO.OCC[S-].OCC[S-].[CH3-].[Fe+2].[Fe].[N-]=O
InChIInChI=1S/2C2H6OS.CH3.2Fe.2H3NO.NO/c2*3-1-2-4;;;;3*1-2/h2*3-4H,1-2H2;1H3;;;2*2H,1H2;/q;;-1;;+2;;;-1/p-2
InChIKeyVQYXFRQPDSRIJN-UHFFFAOYSA-L
MW377.05 g/mol
LogP-1.51
Rot. Bonds2

About carbanide;bis(2-hydroxyethanethiolate);hydroxylamine;iron;iron(2+);nitroxyl anion

carbanide;bis(2-hydroxyethanethiolate);hydroxylamine;iron;iron(2+);nitroxyl anion (PubChem CID 162015339) has the molecular formula C5H19Fe2N3O5S2-2 and a molecular weight of 377.05 g/mol. Its IUPAC name is carbanide;bis(2-hydroxyethanethiolate);hydroxylamine;iron;iron(2+);nitroxyl anion.

Molecular Properties

Compound Namecarbanide;bis(2-hydroxyethanethiolate);hydroxylamine;iron;iron(2+);nitroxyl anion
PubChem CID162015339
Molecular FormulaC5H19Fe2N3O5S2-2
Molecular Weight377.05 g/mol
Exact Mass376.95
IUPAC Namecarbanide;bis(2-hydroxyethanethiolate);hydroxylamine;iron;iron(2+);nitroxyl anion
SMILESNO.NO.OCC[S-].OCC[S-].[CH3-].[Fe+2].[Fe].[N-]=O
InChIInChI=1S/2C2H6OS.CH3.2Fe.2H3NO.NO/c2*3-1-2-4;;;;3*1-2/h2*3-4H,1-2H2;1H3;;;2*2H,1H2;/q;;-1;;+2;;;-1/p-2
InChIKeyVQYXFRQPDSRIJN-UHFFFAOYSA-L
XLogP-1.51
TPSA172.33 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.05
LogP ≤ 5-1.51
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

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CID 71774845
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CID 10329242
tris(ethane-1,2-diol);bis(oxovanadium)
CID 71300820
2-aminoethanol
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Frequently Asked Questions

What is the IUPAC name of carbanide;bis(2-hydroxyethanethiolate);hydroxylamine;iron;iron(2+);nitroxyl anion?
The IUPAC name of carbanide;bis(2-hydroxyethanethiolate);hydroxylamine;iron;iron(2+);nitroxyl anion (CID 162015339) is carbanide;bis(2-hydroxyethanethiolate);hydroxylamine;iron;iron(2+);nitroxyl anion.
What is the SMILES notation for carbanide;bis(2-hydroxyethanethiolate);hydroxylamine;iron;iron(2+);nitroxyl anion?
The canonical SMILES for carbanide;bis(2-hydroxyethanethiolate);hydroxylamine;iron;iron(2+);nitroxyl anion is NO.NO.OCC[S-].OCC[S-].[CH3-].[Fe+2].[Fe].[N-]=O.
What is the InChIKey of carbanide;bis(2-hydroxyethanethiolate);hydroxylamine;iron;iron(2+);nitroxyl anion?
The InChIKey is VQYXFRQPDSRIJN-UHFFFAOYSA-L. The full InChI is InChI=1S/2C2H6OS.CH3.2Fe.2H3NO.NO/c2*3-1-2-4;;;;3*1-2/h2*3-4H,1-2H2;1H3;;;2*2H,1H2;/q;;-1;;+2;;;-1/p-2.
What are the key properties of carbanide;bis(2-hydroxyethanethiolate);hydroxylamine;iron;iron(2+);nitroxyl anion?
carbanide;bis(2-hydroxyethanethiolate);hydroxylamine;iron;iron(2+);nitroxyl anion has a molecular weight of 377.05 g/mol, XLogP of -1.51, 2 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;bis(2-hydroxyethanethiolate);hydroxylamine;iron;iron(2+);nitroxyl anion is sourced from PubChem (CID 162015339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).