azane;tris(2-hydroxypropane-1,2,3-tricarboxylate);2-hydroxypropane-1,2,3-tricarboxylic acid;tris(iron(3+))

C24H32Fe3N3O28 — CID 170839874

IUPACazane;tris(2-hydroxypropane-1,2,3-tricarboxylate);2-hydroxypropane-1,2,3-tricarboxylic acid;tris(iron(3+))
SMILESN.N.N.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]
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-16.53
Rot. Bonds20

About azane;tris(2-hydroxypropane-1,2,3-tricarboxylate);2-hydroxypropane-1,2,3-tricarboxylic acid;tris(iron(3+))

azane;tris(2-hydroxypropane-1,2,3-tricarboxylate);2-hydroxypropane-1,2,3-tricarboxylic acid;tris(iron(3+)) (PubChem CID 170839874) has the molecular formula C24H32Fe3N3O28 and a molecular weight of 978.05 g/mol. Its IUPAC name is azane;tris(2-hydroxypropane-1,2,3-tricarboxylate);2-hydroxypropane-1,2,3-tricarboxylic acid;tris(iron(3+)).

Molecular Properties

Compound Nameazane;tris(2-hydroxypropane-1,2,3-tricarboxylate);2-hydroxypropane-1,2,3-tricarboxylic acid;tris(iron(3+))
PubChem CID170839874
Molecular FormulaC24H32Fe3N3O28
Molecular Weight978.05 g/mol
Exact Mass977.92
IUPAC Nameazane;tris(2-hydroxypropane-1,2,3-tricarboxylate);2-hydroxypropane-1,2,3-tricarboxylic acid;tris(iron(3+))
SMILESN.N.N.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]
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-16.53
TPSA658.99 Ų
H-Bond Donors10
H-Bond Acceptors28
Rotatable Bonds20
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500978.05
LogP ≤ 5-16.53
H-Bond Donors ≤ 510
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 azane;tris(2-hydroxypropane-1,2,3-tricarboxylate);2-hydroxypropane-1,2,3-tricarboxylic acid;tris(iron(3+))?
The IUPAC name of azane;tris(2-hydroxypropane-1,2,3-tricarboxylate);2-hydroxypropane-1,2,3-tricarboxylic acid;tris(iron(3+)) (CID 170839874) is azane;tris(2-hydroxypropane-1,2,3-tricarboxylate);2-hydroxypropane-1,2,3-tricarboxylic acid;tris(iron(3+)).
What is the SMILES notation for azane;tris(2-hydroxypropane-1,2,3-tricarboxylate);2-hydroxypropane-1,2,3-tricarboxylic acid;tris(iron(3+))?
The canonical SMILES for azane;tris(2-hydroxypropane-1,2,3-tricarboxylate);2-hydroxypropane-1,2,3-tricarboxylic acid;tris(iron(3+)) is N.N.N.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].
What is the InChIKey of azane;tris(2-hydroxypropane-1,2,3-tricarboxylate);2-hydroxypropane-1,2,3-tricarboxylic acid;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 azane;tris(2-hydroxypropane-1,2,3-tricarboxylate);2-hydroxypropane-1,2,3-tricarboxylic acid;tris(iron(3+))?
azane;tris(2-hydroxypropane-1,2,3-tricarboxylate);2-hydroxypropane-1,2,3-tricarboxylic acid;tris(iron(3+)) has a molecular weight of 978.05 g/mol, XLogP of -16.53, 20 rotatable bonds, 10 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for azane;tris(2-hydroxypropane-1,2,3-tricarboxylate);2-hydroxypropane-1,2,3-tricarboxylic acid;tris(iron(3+)) is sourced from PubChem (CID 170839874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).