bis(iron(3+));piperazine-1,4-diium;tetrakis(pyridine-2,6-dicarboxylate);hydrate

C32H26Fe2N6O17 — CID 139073635

About bis(iron(3+));piperazine-1,4-diium;tetrakis(pyridine-2,6-dicarboxylate);hydrate

bis(iron(3+));piperazine-1,4-diium;tetrakis(pyridine-2,6-dicarboxylate);hydrate (PubChem CID 139073635) has the molecular formula C32H26Fe2N6O17 and a molecular weight of 878.27 g/mol. Its IUPAC name is bis(iron(3+));piperazine-1,4-diium;tetrakis(pyridine-2,6-dicarboxylate);hydrate.

Molecular Properties

• Compound Name: bis(iron(3+));piperazine-1,4-diium;tetrakis(pyridine-2,6-dicarboxylate);hydrate
• PubChem CID: 139073635
• Molecular Formula: C32H26Fe2N6O17
• Molecular Weight: 878.27 g/mol
• Exact Mass: 878.01
• IUPAC Name: bis(iron(3+));piperazine-1,4-diium;tetrakis(pyridine-2,6-dicarboxylate);hydrate
• SMILES: C1C[NH2+]CC[NH2+]1.O.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.[Fe+3].[Fe+3]
• InChI: InChI=1S/4C7H5NO4.C4H10N2.2Fe.H2O/c4*9-6(10)4-2-1-3-5(8-4)7(11)12;1-2-6-4-3-5-1;;;/h4*1-3H,(H,9,10)(H,11,12);5-6H,1-4H2;;;1H2/q;;;;;2*+3;/p-6
• InChIKey: SPTSQLPPZWXCMG-UHFFFAOYSA-H
• XLogP: -12.47
• TPSA: 437.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	878.27
LogP ≤ 5	-12.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(iron(3+));piperazine-1,4-diium;tetrakis(pyridine-2,6-dicarboxylate);hydrate?

The IUPAC name of bis(iron(3+));piperazine-1,4-diium;tetrakis(pyridine-2,6-dicarboxylate);hydrate (CID 139073635) is bis(iron(3+));piperazine-1,4-diium;tetrakis(pyridine-2,6-dicarboxylate);hydrate.

What is the SMILES notation for bis(iron(3+));piperazine-1,4-diium;tetrakis(pyridine-2,6-dicarboxylate);hydrate?

The canonical SMILES for bis(iron(3+));piperazine-1,4-diium;tetrakis(pyridine-2,6-dicarboxylate);hydrate is C1C[NH2+]CC[NH2+]1.O.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.[Fe+3].[Fe+3].

What is the InChIKey of bis(iron(3+));piperazine-1,4-diium;tetrakis(pyridine-2,6-dicarboxylate);hydrate?

The InChIKey is SPTSQLPPZWXCMG-UHFFFAOYSA-H. The full InChI is InChI=1S/4C7H5NO4.C4H10N2.2Fe.H2O/c4*9-6(10)4-2-1-3-5(8-4)7(11)12;1-2-6-4-3-5-1;;;/h4*1-3H,(H,9,10)(H,11,12);5-6H,1-4H2;;;1H2/q;;;;;2*+3;/p-6.

What are the key properties of bis(iron(3+));piperazine-1,4-diium;tetrakis(pyridine-2,6-dicarboxylate);hydrate?

bis(iron(3+));piperazine-1,4-diium;tetrakis(pyridine-2,6-dicarboxylate);hydrate has a molecular weight of 878.27 g/mol, XLogP of -12.47, 8 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for bis(iron(3+));piperazine-1,4-diium;tetrakis(pyridine-2,6-dicarboxylate);hydrate is sourced from PubChem (CID 139073635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).