triazanium;iron(3+);tris(2-sulfidoacetate)

C6H18FeN3O6S3 — CID 173208735

IUPACtriazanium;iron(3+);tris(2-sulfidoacetate)
SMILESO=C([O-])C[S-].O=C([O-])C[S-].O=C([O-])C[S-].[Fe+3].[NH4+].[NH4+].[NH4+]
InChIInChI=1S/3C2H4O2S.Fe.3H3N/c3*3-2(4)1-5;;;;/h3*5H,1H2,(H,3,4);;3*1H3/q;;;+3;;;/p-3
InChIKeyKIXWPNXTMFKGAY-UHFFFAOYSA-K
MW380.27 g/mol
LogP-4.02
Rot. Bonds3

About triazanium;iron(3+);tris(2-sulfidoacetate)

triazanium;iron(3+);tris(2-sulfidoacetate) (PubChem CID 173208735) has the molecular formula C6H18FeN3O6S3 and a molecular weight of 380.27 g/mol. Its IUPAC name is triazanium;iron(3+);tris(2-sulfidoacetate).

Molecular Properties

Compound Nametriazanium;iron(3+);tris(2-sulfidoacetate)
PubChem CID173208735
Molecular FormulaC6H18FeN3O6S3
Molecular Weight380.27 g/mol
Exact Mass379.97
IUPAC Nametriazanium;iron(3+);tris(2-sulfidoacetate)
SMILESO=C([O-])C[S-].O=C([O-])C[S-].O=C([O-])C[S-].[Fe+3].[NH4+].[NH4+].[NH4+]
InChIInChI=1S/3C2H4O2S.Fe.3H3N/c3*3-2(4)1-5;;;;/h3*5H,1H2,(H,3,4);;3*1H3/q;;;+3;;;/p-3
InChIKeyKIXWPNXTMFKGAY-UHFFFAOYSA-K
XLogP-4.02
TPSA229.89 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.27
LogP ≤ 5-4.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

azanium;iron(3+);bis(propanedioate)
CID 160868163
octaazanium;pentakis(ethane-1,2-diamine);tetrakis(iron(3+));icosaacetate
CID 173404224
azanium;lithium;butanedioate
CID 18352245
azanium 2-sulfanylacetate
CID 21534
azanium;2-hydroxyacetate;titanium
CID 173336650
tris(2-chloroacetate);iron(3+)
CID 54761770
azanium;cerium(4+);pentaacetate
CID 172759983
2-hydroxyacetate
CID 5460308
azanium;titanium;acetate
CID 173299620
ethane-1,2-diamine;tetrakis(iron(3+));dodecaacetate
CID 159221534
diazanium;2-(carboxylatomethylamino)acetate
CID 18769481
2-aminoacetate;iron(3+);diacetate
CID 174987571

Frequently Asked Questions

What is the IUPAC name of triazanium;iron(3+);tris(2-sulfidoacetate)?
The IUPAC name of triazanium;iron(3+);tris(2-sulfidoacetate) (CID 173208735) is triazanium;iron(3+);tris(2-sulfidoacetate).
What is the SMILES notation for triazanium;iron(3+);tris(2-sulfidoacetate)?
The canonical SMILES for triazanium;iron(3+);tris(2-sulfidoacetate) is O=C([O-])C[S-].O=C([O-])C[S-].O=C([O-])C[S-].[Fe+3].[NH4+].[NH4+].[NH4+].
What is the InChIKey of triazanium;iron(3+);tris(2-sulfidoacetate)?
The InChIKey is KIXWPNXTMFKGAY-UHFFFAOYSA-K. The full InChI is InChI=1S/3C2H4O2S.Fe.3H3N/c3*3-2(4)1-5;;;;/h3*5H,1H2,(H,3,4);;3*1H3/q;;;+3;;;/p-3.
What are the key properties of triazanium;iron(3+);tris(2-sulfidoacetate)?
triazanium;iron(3+);tris(2-sulfidoacetate) has a molecular weight of 380.27 g/mol, XLogP of -4.02, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for triazanium;iron(3+);tris(2-sulfidoacetate) is sourced from PubChem (CID 173208735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).