bis(4-hydroxypyridine-2,6-dicarboxylate);iron(3+);pyridin-1-ium-2,6-diamine;dihydrate

C19H18FeN5O12 — CID 139075377

IUPACbis(4-hydroxypyridine-2,6-dicarboxylate);iron(3+);pyridin-1-ium-2,6-diamine;dihydrate
SMILESNc1cccc(N)[nH+]1.O.O.O=C([O-])c1cc(O)cc(C(=O)[O-])n1.O=C([O-])c1cc(O)cc(C(=O)[O-])n1.[Fe+3]
InChIInChI=1S/2C7H5NO5.C5H7N3.Fe.2H2O/c2*9-3-1-4(6(10)11)8-5(2-3)7(12)13;6-4-2-1-3-5(7)8-4;;;/h2*1-2H,(H,8,9)(H,10,11)(H,12,13);1-3H,(H4,6,7,8);;2*1H2/q;;;+3;;/p-3
InChIKeyITIPWNAKRVCGGV-UHFFFAOYSA-K
MW564.22 g/mol
LogP-6.96
Rot. Bonds4

About bis(4-hydroxypyridine-2,6-dicarboxylate);iron(3+);pyridin-1-ium-2,6-diamine;dihydrate

bis(4-hydroxypyridine-2,6-dicarboxylate);iron(3+);pyridin-1-ium-2,6-diamine;dihydrate (PubChem CID 139075377) has the molecular formula C19H18FeN5O12 and a molecular weight of 564.22 g/mol. Its IUPAC name is bis(4-hydroxypyridine-2,6-dicarboxylate);iron(3+);pyridin-1-ium-2,6-diamine;dihydrate.

Molecular Properties

Compound Namebis(4-hydroxypyridine-2,6-dicarboxylate);iron(3+);pyridin-1-ium-2,6-diamine;dihydrate
PubChem CID139075377
Molecular FormulaC19H18FeN5O12
Molecular Weight564.22 g/mol
Exact Mass564.03
IUPAC Namebis(4-hydroxypyridine-2,6-dicarboxylate);iron(3+);pyridin-1-ium-2,6-diamine;dihydrate
SMILESNc1cccc(N)[nH+]1.O.O.O=C([O-])c1cc(O)cc(C(=O)[O-])n1.O=C([O-])c1cc(O)cc(C(=O)[O-])n1.[Fe+3]
InChIInChI=1S/2C7H5NO5.C5H7N3.Fe.2H2O/c2*9-3-1-4(6(10)11)8-5(2-3)7(12)13;6-4-2-1-3-5(7)8-4;;;/h2*1-2H,(H,8,9)(H,10,11)(H,12,13);1-3H,(H4,6,7,8);;2*1H2/q;;;+3;;/p-3
InChIKeyITIPWNAKRVCGGV-UHFFFAOYSA-K
XLogP-6.96
TPSA355.94 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.22
LogP ≤ 5-6.96
H-Bond Donors ≤ 54
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(4-hydroxypyridine-2,6-dicarboxylate);iron(3+);pyridin-1-ium-2,6-diamine;dihydrate?
The IUPAC name of bis(4-hydroxypyridine-2,6-dicarboxylate);iron(3+);pyridin-1-ium-2,6-diamine;dihydrate (CID 139075377) is bis(4-hydroxypyridine-2,6-dicarboxylate);iron(3+);pyridin-1-ium-2,6-diamine;dihydrate.
What is the SMILES notation for bis(4-hydroxypyridine-2,6-dicarboxylate);iron(3+);pyridin-1-ium-2,6-diamine;dihydrate?
The canonical SMILES for bis(4-hydroxypyridine-2,6-dicarboxylate);iron(3+);pyridin-1-ium-2,6-diamine;dihydrate is Nc1cccc(N)[nH+]1.O.O.O=C([O-])c1cc(O)cc(C(=O)[O-])n1.O=C([O-])c1cc(O)cc(C(=O)[O-])n1.[Fe+3].
What is the InChIKey of bis(4-hydroxypyridine-2,6-dicarboxylate);iron(3+);pyridin-1-ium-2,6-diamine;dihydrate?
The InChIKey is ITIPWNAKRVCGGV-UHFFFAOYSA-K. The full InChI is InChI=1S/2C7H5NO5.C5H7N3.Fe.2H2O/c2*9-3-1-4(6(10)11)8-5(2-3)7(12)13;6-4-2-1-3-5(7)8-4;;;/h2*1-2H,(H,8,9)(H,10,11)(H,12,13);1-3H,(H4,6,7,8);;2*1H2/q;;;+3;;/p-3.
What are the key properties of bis(4-hydroxypyridine-2,6-dicarboxylate);iron(3+);pyridin-1-ium-2,6-diamine;dihydrate?
bis(4-hydroxypyridine-2,6-dicarboxylate);iron(3+);pyridin-1-ium-2,6-diamine;dihydrate has a molecular weight of 564.22 g/mol, XLogP of -6.96, 4 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-hydroxypyridine-2,6-dicarboxylate);iron(3+);pyridin-1-ium-2,6-diamine;dihydrate is sourced from PubChem (CID 139075377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).