6-carboxy-4-oxidopyridine-2-carboxylate;bis(diaminomethylideneazanium);4-hydroxypyridine-2,6-dicarboxylate;nickel(2+);dihydrate

C16H22N8NiO12 — CID 139074097

IUPAC6-carboxy-4-oxidopyridine-2-carboxylate;bis(diaminomethylideneazanium);4-hydroxypyridine-2,6-dicarboxylate;nickel(2+);dihydrate
SMILESNC(N)=[NH2+].NC(N)=[NH2+].O.O.O=C([O-])c1cc(O)cc(C(=O)[O-])n1.O=C([O-])c1cc([O-])cc(C(=O)O)n1.[Ni+2]
InChIInChI=1S/2C7H5NO5.2CH5N3.Ni.2H2O/c2*9-3-1-4(6(10)11)8-5(2-3)7(12)13;2*2-1(3)4;;;/h2*1-2H,(H,8,9)(H,10,11)(H,12,13);2*(H5,2,3,4);;2*1H2/q;;;;+2;;/p-2
InChIKeyGBLSTJQZSWGGRX-UHFFFAOYSA-L
MW577.09 g/mol
LogP-11.88
Rot. Bonds4

About 6-carboxy-4-oxidopyridine-2-carboxylate;bis(diaminomethylideneazanium);4-hydroxypyridine-2,6-dicarboxylate;nickel(2+);dihydrate

6-carboxy-4-oxidopyridine-2-carboxylate;bis(diaminomethylideneazanium);4-hydroxypyridine-2,6-dicarboxylate;nickel(2+);dihydrate (PubChem CID 139074097) has the molecular formula C16H22N8NiO12 and a molecular weight of 577.09 g/mol. Its IUPAC name is 6-carboxy-4-oxidopyridine-2-carboxylate;bis(diaminomethylideneazanium);4-hydroxypyridine-2,6-dicarboxylate;nickel(2+);dihydrate.

Molecular Properties

Compound Name6-carboxy-4-oxidopyridine-2-carboxylate;bis(diaminomethylideneazanium);4-hydroxypyridine-2,6-dicarboxylate;nickel(2+);dihydrate
PubChem CID139074097
Molecular FormulaC16H22N8NiO12
Molecular Weight577.09 g/mol
Exact Mass576.07
IUPAC Name6-carboxy-4-oxidopyridine-2-carboxylate;bis(diaminomethylideneazanium);4-hydroxypyridine-2,6-dicarboxylate;nickel(2+);dihydrate
SMILESNC(N)=[NH2+].NC(N)=[NH2+].O.O.O=C([O-])c1cc(O)cc(C(=O)[O-])n1.O=C([O-])c1cc([O-])cc(C(=O)O)n1.[Ni+2]
InChIInChI=1S/2C7H5NO5.2CH5N3.Ni.2H2O/c2*9-3-1-4(6(10)11)8-5(2-3)7(12)13;2*2-1(3)4;;;/h2*1-2H,(H,8,9)(H,10,11)(H,12,13);2*(H5,2,3,4);;2*1H2/q;;;;+2;;/p-2
InChIKeyGBLSTJQZSWGGRX-UHFFFAOYSA-L
XLogP-11.88
TPSA445.02 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500577.09
LogP ≤ 5-11.88
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-carboxy-4-oxidopyridine-2-carboxylate;bis(diaminomethylideneazanium);4-hydroxypyridine-2,6-dicarboxylate;nickel(2+);dihydrate?
The IUPAC name of 6-carboxy-4-oxidopyridine-2-carboxylate;bis(diaminomethylideneazanium);4-hydroxypyridine-2,6-dicarboxylate;nickel(2+);dihydrate (CID 139074097) is 6-carboxy-4-oxidopyridine-2-carboxylate;bis(diaminomethylideneazanium);4-hydroxypyridine-2,6-dicarboxylate;nickel(2+);dihydrate.
What is the SMILES notation for 6-carboxy-4-oxidopyridine-2-carboxylate;bis(diaminomethylideneazanium);4-hydroxypyridine-2,6-dicarboxylate;nickel(2+);dihydrate?
The canonical SMILES for 6-carboxy-4-oxidopyridine-2-carboxylate;bis(diaminomethylideneazanium);4-hydroxypyridine-2,6-dicarboxylate;nickel(2+);dihydrate is NC(N)=[NH2+].NC(N)=[NH2+].O.O.O=C([O-])c1cc(O)cc(C(=O)[O-])n1.O=C([O-])c1cc([O-])cc(C(=O)O)n1.[Ni+2].
What is the InChIKey of 6-carboxy-4-oxidopyridine-2-carboxylate;bis(diaminomethylideneazanium);4-hydroxypyridine-2,6-dicarboxylate;nickel(2+);dihydrate?
The InChIKey is GBLSTJQZSWGGRX-UHFFFAOYSA-L. The full InChI is InChI=1S/2C7H5NO5.2CH5N3.Ni.2H2O/c2*9-3-1-4(6(10)11)8-5(2-3)7(12)13;2*2-1(3)4;;;/h2*1-2H,(H,8,9)(H,10,11)(H,12,13);2*(H5,2,3,4);;2*1H2/q;;;;+2;;/p-2.
What are the key properties of 6-carboxy-4-oxidopyridine-2-carboxylate;bis(diaminomethylideneazanium);4-hydroxypyridine-2,6-dicarboxylate;nickel(2+);dihydrate?
6-carboxy-4-oxidopyridine-2-carboxylate;bis(diaminomethylideneazanium);4-hydroxypyridine-2,6-dicarboxylate;nickel(2+);dihydrate has a molecular weight of 577.09 g/mol, XLogP of -11.88, 4 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-carboxy-4-oxidopyridine-2-carboxylate;bis(diaminomethylideneazanium);4-hydroxypyridine-2,6-dicarboxylate;nickel(2+);dihydrate is sourced from PubChem (CID 139074097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).