iron(3+);bis(pyridine-2,6-dicarboxylate);pyridin-1-ium-2-amine

C19H13FeN4O8 — CID 139083028

IUPACiron(3+);bis(pyridine-2,6-dicarboxylate);pyridin-1-ium-2-amine
SMILESNc1cccc[nH+]1.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.[Fe+3]
InChIInChI=1S/2C7H5NO4.C5H6N2.Fe/c2*9-6(10)4-2-1-3-5(8-4)7(11)12;6-5-3-1-2-4-7-5;/h2*1-3H,(H,9,10)(H,11,12);1-4H,(H2,6,7);/q;;;+3/p-3
InChIKeyCVXYQFDWEUZCKI-UHFFFAOYSA-K
MW481.18 g/mol
LogP-4.30
Rot. Bonds4

About iron(3+);bis(pyridine-2,6-dicarboxylate);pyridin-1-ium-2-amine

iron(3+);bis(pyridine-2,6-dicarboxylate);pyridin-1-ium-2-amine (PubChem CID 139083028) has the molecular formula C19H13FeN4O8 and a molecular weight of 481.18 g/mol. Its IUPAC name is iron(3+);bis(pyridine-2,6-dicarboxylate);pyridin-1-ium-2-amine.

Molecular Properties

Compound Nameiron(3+);bis(pyridine-2,6-dicarboxylate);pyridin-1-ium-2-amine
PubChem CID139083028
Molecular FormulaC19H13FeN4O8
Molecular Weight481.18 g/mol
Exact Mass481.01
IUPAC Nameiron(3+);bis(pyridine-2,6-dicarboxylate);pyridin-1-ium-2-amine
SMILESNc1cccc[nH+]1.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.[Fe+3]
InChIInChI=1S/2C7H5NO4.C5H6N2.Fe/c2*9-6(10)4-2-1-3-5(8-4)7(11)12;6-5-3-1-2-4-7-5;/h2*1-3H,(H,9,10)(H,11,12);1-4H,(H2,6,7);/q;;;+3/p-3
InChIKeyCVXYQFDWEUZCKI-UHFFFAOYSA-K
XLogP-4.30
TPSA226.46 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.18
LogP ≤ 5-4.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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 iron(3+);bis(pyridine-2,6-dicarboxylate);pyridin-1-ium-2-amine?
The IUPAC name of iron(3+);bis(pyridine-2,6-dicarboxylate);pyridin-1-ium-2-amine (CID 139083028) is iron(3+);bis(pyridine-2,6-dicarboxylate);pyridin-1-ium-2-amine.
What is the SMILES notation for iron(3+);bis(pyridine-2,6-dicarboxylate);pyridin-1-ium-2-amine?
The canonical SMILES for iron(3+);bis(pyridine-2,6-dicarboxylate);pyridin-1-ium-2-amine is Nc1cccc[nH+]1.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.[Fe+3].
What is the InChIKey of iron(3+);bis(pyridine-2,6-dicarboxylate);pyridin-1-ium-2-amine?
The InChIKey is CVXYQFDWEUZCKI-UHFFFAOYSA-K. The full InChI is InChI=1S/2C7H5NO4.C5H6N2.Fe/c2*9-6(10)4-2-1-3-5(8-4)7(11)12;6-5-3-1-2-4-7-5;/h2*1-3H,(H,9,10)(H,11,12);1-4H,(H2,6,7);/q;;;+3/p-3.
What are the key properties of iron(3+);bis(pyridine-2,6-dicarboxylate);pyridin-1-ium-2-amine?
iron(3+);bis(pyridine-2,6-dicarboxylate);pyridin-1-ium-2-amine has a molecular weight of 481.18 g/mol, XLogP of -4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for iron(3+);bis(pyridine-2,6-dicarboxylate);pyridin-1-ium-2-amine is sourced from PubChem (CID 139083028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).