triazanium;tetrakis(2-hydroxypropane-1,2,3-tricarboxylate);tris(iron(3+))

C24H32Fe3N3O28 — CID 6452618

IUPACtriazanium;tetrakis(2-hydroxypropane-1,2,3-tricarboxylate);tris(iron(3+))
SMILESO=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[Fe+3].[Fe+3].[Fe+3].[NH4+].[NH4+].[NH4+]
InChIInChI=1S/4C6H8O7.3Fe.3H3N/c4*7-3(8)1-6(13,5(11)12)2-4(9)10;;;;;;/h4*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;;3*1H3/q;;;;3*+3;;;/p-9
InChIKeyAUALKMYBYGCYNY-UHFFFAOYSA-E
MW978.05 g/mol
LogP-19.89
Rot. Bonds20

About triazanium;tetrakis(2-hydroxypropane-1,2,3-tricarboxylate);tris(iron(3+))

triazanium;tetrakis(2-hydroxypropane-1,2,3-tricarboxylate);tris(iron(3+)) (PubChem CID 6452618) has the molecular formula C24H32Fe3N3O28 and a molecular weight of 978.05 g/mol. Its IUPAC name is triazanium;tetrakis(2-hydroxypropane-1,2,3-tricarboxylate);tris(iron(3+)).

Molecular Properties

Compound Nametriazanium;tetrakis(2-hydroxypropane-1,2,3-tricarboxylate);tris(iron(3+))
PubChem CID6452618
Molecular FormulaC24H32Fe3N3O28
Molecular Weight978.05 g/mol
Exact Mass977.92
IUPAC Nametriazanium;tetrakis(2-hydroxypropane-1,2,3-tricarboxylate);tris(iron(3+))
SMILESO=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[Fe+3].[Fe+3].[Fe+3].[NH4+].[NH4+].[NH4+]
InChIInChI=1S/4C6H8O7.3Fe.3H3N/c4*7-3(8)1-6(13,5(11)12)2-4(9)10;;;;;;/h4*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;;3*1H3/q;;;;3*+3;;;/p-9
InChIKeyAUALKMYBYGCYNY-UHFFFAOYSA-E
XLogP-19.89
TPSA671.98 Ų
H-Bond Donors7
H-Bond Acceptors28
Rotatable Bonds20
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500978.05
LogP ≤ 5-19.89
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of triazanium;tetrakis(2-hydroxypropane-1,2,3-tricarboxylate);tris(iron(3+))?
The IUPAC name of triazanium;tetrakis(2-hydroxypropane-1,2,3-tricarboxylate);tris(iron(3+)) (CID 6452618) is triazanium;tetrakis(2-hydroxypropane-1,2,3-tricarboxylate);tris(iron(3+)).
What is the SMILES notation for triazanium;tetrakis(2-hydroxypropane-1,2,3-tricarboxylate);tris(iron(3+))?
The canonical SMILES for triazanium;tetrakis(2-hydroxypropane-1,2,3-tricarboxylate);tris(iron(3+)) is O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[Fe+3].[Fe+3].[Fe+3].[NH4+].[NH4+].[NH4+].
What is the InChIKey of triazanium;tetrakis(2-hydroxypropane-1,2,3-tricarboxylate);tris(iron(3+))?
The InChIKey is AUALKMYBYGCYNY-UHFFFAOYSA-E. The full InChI is InChI=1S/4C6H8O7.3Fe.3H3N/c4*7-3(8)1-6(13,5(11)12)2-4(9)10;;;;;;/h4*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;;3*1H3/q;;;;3*+3;;;/p-9.
What are the key properties of triazanium;tetrakis(2-hydroxypropane-1,2,3-tricarboxylate);tris(iron(3+))?
triazanium;tetrakis(2-hydroxypropane-1,2,3-tricarboxylate);tris(iron(3+)) has a molecular weight of 978.05 g/mol, XLogP of -19.89, 20 rotatable bonds, 7 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for triazanium;tetrakis(2-hydroxypropane-1,2,3-tricarboxylate);tris(iron(3+)) is sourced from PubChem (CID 6452618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).