iron(2+);1-oxido-2-[(1-oxidopyridin-1-ium-2-yl)disulfanyl]pyridin-1-ium;dinitrate

C10H8FeN4O8S2 — CID 173430074

IUPACiron(2+);1-oxido-2-[(1-oxidopyridin-1-ium-2-yl)disulfanyl]pyridin-1-ium;dinitrate
SMILESO=[N+]([O-])[O-].O=[N+]([O-])[O-].[Fe+2].[O-][n+]1ccccc1SSc1cccc[n+]1[O-]
InChIInChI=1S/C10H8N2O2S2.Fe.2NO3/c13-11-7-3-1-5-9(11)15-16-10-6-2-4-8-12(10)14;;2*2-1(3)4/h1-8H;;;/q;+2;2*-1
InChIKeyWFJMZJIFNPDYRU-UHFFFAOYSA-N
MW432.17 g/mol
LogP1.27
Rot. Bonds3

About iron(2+);1-oxido-2-[(1-oxidopyridin-1-ium-2-yl)disulfanyl]pyridin-1-ium;dinitrate

iron(2+);1-oxido-2-[(1-oxidopyridin-1-ium-2-yl)disulfanyl]pyridin-1-ium;dinitrate (PubChem CID 173430074) has the molecular formula C10H8FeN4O8S2 and a molecular weight of 432.17 g/mol. Its IUPAC name is iron(2+);1-oxido-2-[(1-oxidopyridin-1-ium-2-yl)disulfanyl]pyridin-1-ium;dinitrate.

Molecular Properties

Compound Nameiron(2+);1-oxido-2-[(1-oxidopyridin-1-ium-2-yl)disulfanyl]pyridin-1-ium;dinitrate
PubChem CID173430074
Molecular FormulaC10H8FeN4O8S2
Molecular Weight432.17 g/mol
Exact Mass431.91
IUPAC Nameiron(2+);1-oxido-2-[(1-oxidopyridin-1-ium-2-yl)disulfanyl]pyridin-1-ium;dinitrate
SMILESO=[N+]([O-])[O-].O=[N+]([O-])[O-].[Fe+2].[O-][n+]1ccccc1SSc1cccc[n+]1[O-]
InChIInChI=1S/C10H8N2O2S2.Fe.2NO3/c13-11-7-3-1-5-9(11)15-16-10-6-2-4-8-12(10)14;;2*2-1(3)4/h1-8H;;;/q;+2;2*-1
InChIKeyWFJMZJIFNPDYRU-UHFFFAOYSA-N
XLogP1.27
TPSA186.28 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.17
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of iron(2+);1-oxido-2-[(1-oxidopyridin-1-ium-2-yl)disulfanyl]pyridin-1-ium;dinitrate?
The IUPAC name of iron(2+);1-oxido-2-[(1-oxidopyridin-1-ium-2-yl)disulfanyl]pyridin-1-ium;dinitrate (CID 173430074) is iron(2+);1-oxido-2-[(1-oxidopyridin-1-ium-2-yl)disulfanyl]pyridin-1-ium;dinitrate.
What is the SMILES notation for iron(2+);1-oxido-2-[(1-oxidopyridin-1-ium-2-yl)disulfanyl]pyridin-1-ium;dinitrate?
The canonical SMILES for iron(2+);1-oxido-2-[(1-oxidopyridin-1-ium-2-yl)disulfanyl]pyridin-1-ium;dinitrate is O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Fe+2].[O-][n+]1ccccc1SSc1cccc[n+]1[O-].
What is the InChIKey of iron(2+);1-oxido-2-[(1-oxidopyridin-1-ium-2-yl)disulfanyl]pyridin-1-ium;dinitrate?
The InChIKey is WFJMZJIFNPDYRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O2S2.Fe.2NO3/c13-11-7-3-1-5-9(11)15-16-10-6-2-4-8-12(10)14;;2*2-1(3)4/h1-8H;;;/q;+2;2*-1.
What are the key properties of iron(2+);1-oxido-2-[(1-oxidopyridin-1-ium-2-yl)disulfanyl]pyridin-1-ium;dinitrate?
iron(2+);1-oxido-2-[(1-oxidopyridin-1-ium-2-yl)disulfanyl]pyridin-1-ium;dinitrate has a molecular weight of 432.17 g/mol, XLogP of 1.27, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for iron(2+);1-oxido-2-[(1-oxidopyridin-1-ium-2-yl)disulfanyl]pyridin-1-ium;dinitrate is sourced from PubChem (CID 173430074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).