[amino(sulfoniumylidene)methyl]-[(E)-pyridin-2-ylmethylideneamino]azanide;iron;sulfuric acid

C7H10FeN4O4S2 — CID 16678006

IUPAC[amino(sulfoniumylidene)methyl]-[(E)-pyridin-2-ylmethylideneamino]azanide;iron;sulfuric acid
SMILESO=S(=O)(O)O.[Fe].[H]/[S+]=C(\N)[N-]/N=C/c1ccccn1
InChIInChI=1S/C7H8N4S.Fe.H2O4S/c8-7(12)11-10-5-6-3-1-2-4-9-6;;1-5(2,3)4/h1-5H,(H3,8,9,11,12);;(H2,1,2,3,4)
InChIKeySDOHCHCPWWSDES-UHFFFAOYSA-N
MW334.16 g/mol
LogP-0.54
Rot. Bonds2

About [amino(sulfoniumylidene)methyl]-[(E)-pyridin-2-ylmethylideneamino]azanide;iron;sulfuric acid

[amino(sulfoniumylidene)methyl]-[(E)-pyridin-2-ylmethylideneamino]azanide;iron;sulfuric acid (PubChem CID 16678006) has the molecular formula C7H10FeN4O4S2 and a molecular weight of 334.16 g/mol. Its IUPAC name is [amino(sulfoniumylidene)methyl]-[(E)-pyridin-2-ylmethylideneamino]azanide;iron;sulfuric acid.

Molecular Properties

Compound Name[amino(sulfoniumylidene)methyl]-[(E)-pyridin-2-ylmethylideneamino]azanide;iron;sulfuric acid
PubChem CID16678006
Molecular FormulaC7H10FeN4O4S2
Molecular Weight334.16 g/mol
Exact Mass333.95
IUPAC Name[amino(sulfoniumylidene)methyl]-[(E)-pyridin-2-ylmethylideneamino]azanide;iron;sulfuric acid
SMILESO=S(=O)(O)O.[Fe].[H]/[S+]=C(\N)[N-]/N=C/c1ccccn1
InChIInChI=1S/C7H8N4S.Fe.H2O4S/c8-7(12)11-10-5-6-3-1-2-4-9-6;;1-5(2,3)4/h1-5H,(H3,8,9,11,12);;(H2,1,2,3,4)
InChIKeySDOHCHCPWWSDES-UHFFFAOYSA-N
XLogP-0.54
TPSA139.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.16
LogP ≤ 5-0.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [amino(sulfoniumylidene)methyl]-[(E)-pyridin-2-ylmethylideneamino]azanide;iron;sulfuric acid?
The IUPAC name of [amino(sulfoniumylidene)methyl]-[(E)-pyridin-2-ylmethylideneamino]azanide;iron;sulfuric acid (CID 16678006) is [amino(sulfoniumylidene)methyl]-[(E)-pyridin-2-ylmethylideneamino]azanide;iron;sulfuric acid.
What is the SMILES notation for [amino(sulfoniumylidene)methyl]-[(E)-pyridin-2-ylmethylideneamino]azanide;iron;sulfuric acid?
The canonical SMILES for [amino(sulfoniumylidene)methyl]-[(E)-pyridin-2-ylmethylideneamino]azanide;iron;sulfuric acid is O=S(=O)(O)O.[Fe].[H]/[S+]=C(\N)[N-]/N=C/c1ccccn1.
What is the InChIKey of [amino(sulfoniumylidene)methyl]-[(E)-pyridin-2-ylmethylideneamino]azanide;iron;sulfuric acid?
The InChIKey is SDOHCHCPWWSDES-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N4S.Fe.H2O4S/c8-7(12)11-10-5-6-3-1-2-4-9-6;;1-5(2,3)4/h1-5H,(H3,8,9,11,12);;(H2,1,2,3,4).
What are the key properties of [amino(sulfoniumylidene)methyl]-[(E)-pyridin-2-ylmethylideneamino]azanide;iron;sulfuric acid?
[amino(sulfoniumylidene)methyl]-[(E)-pyridin-2-ylmethylideneamino]azanide;iron;sulfuric acid has a molecular weight of 334.16 g/mol, XLogP of -0.54, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [amino(sulfoniumylidene)methyl]-[(E)-pyridin-2-ylmethylideneamino]azanide;iron;sulfuric acid is sourced from PubChem (CID 16678006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).