bis(2-hydroxypropane-1,2,3-tricarboxylate);tris(iron-59(2+))

C12H10Fe3O14 — CID 11353432

IUPACbis(2-hydroxypropane-1,2,3-tricarboxylate);tris(iron-59(2+))
SMILESO=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[59Fe+2].[59Fe+2].[59Fe+2]
InChIInChI=1S/2C6H8O7.3Fe/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;;;/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;/q;;3*+2/p-6/i;;3*1+3
InChIKeyPFKAKHILNWLJRT-ZHVHGXCCSA-H
MW555.00 g/mol
LogP-10.51
Rot. Bonds10

About bis(2-hydroxypropane-1,2,3-tricarboxylate);tris(iron-59(2+))

bis(2-hydroxypropane-1,2,3-tricarboxylate);tris(iron-59(2+)) (PubChem CID 11353432) has the molecular formula C12H10Fe3O14 and a molecular weight of 555.00 g/mol. Its IUPAC name is bis(2-hydroxypropane-1,2,3-tricarboxylate);tris(iron-59(2+)).

Molecular Properties

Compound Namebis(2-hydroxypropane-1,2,3-tricarboxylate);tris(iron-59(2+))
PubChem CID11353432
Molecular FormulaC12H10Fe3O14
Molecular Weight555.00 g/mol
Exact Mass554.81
IUPAC Namebis(2-hydroxypropane-1,2,3-tricarboxylate);tris(iron-59(2+))
SMILESO=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[59Fe+2].[59Fe+2].[59Fe+2]
InChIInChI=1S/2C6H8O7.3Fe/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;;;/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;/q;;3*+2/p-6/i;;3*1+3
InChIKeyPFKAKHILNWLJRT-ZHVHGXCCSA-H
XLogP-10.51
TPSA281.24 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.00
LogP ≤ 5-10.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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 bis(2-hydroxypropane-1,2,3-tricarboxylate);tris(iron-59(2+))?
The IUPAC name of bis(2-hydroxypropane-1,2,3-tricarboxylate);tris(iron-59(2+)) (CID 11353432) is bis(2-hydroxypropane-1,2,3-tricarboxylate);tris(iron-59(2+)).
What is the SMILES notation for bis(2-hydroxypropane-1,2,3-tricarboxylate);tris(iron-59(2+))?
The canonical SMILES for bis(2-hydroxypropane-1,2,3-tricarboxylate);tris(iron-59(2+)) is O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[59Fe+2].[59Fe+2].[59Fe+2].
What is the InChIKey of bis(2-hydroxypropane-1,2,3-tricarboxylate);tris(iron-59(2+))?
The InChIKey is PFKAKHILNWLJRT-ZHVHGXCCSA-H. The full InChI is InChI=1S/2C6H8O7.3Fe/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;;;/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;/q;;3*+2/p-6/i;;3*1+3.
What are the key properties of bis(2-hydroxypropane-1,2,3-tricarboxylate);tris(iron-59(2+))?
bis(2-hydroxypropane-1,2,3-tricarboxylate);tris(iron-59(2+)) has a molecular weight of 555.00 g/mol, XLogP of -10.51, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-hydroxypropane-1,2,3-tricarboxylate);tris(iron-59(2+)) is sourced from PubChem (CID 11353432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).