copper;6-carboxypyridine-2-carboxylate;pyridine-2,6-dicarboxylate;1H-1,2,4-triazol-4-ium-3,5-diamine;trihydrate

C16H19CuN7O11 — CID 139080869

IUPACcopper;6-carboxypyridine-2-carboxylate;pyridine-2,6-dicarboxylate;1H-1,2,4-triazol-4-ium-3,5-diamine;trihydrate
SMILESNc1n[nH]c(N)[nH+]1.O.O.O.O=C([O-])c1cccc(C(=O)O)n1.O=C([O-])c1cccc(C(=O)[O-])n1.[Cu+2]
InChIInChI=1S/2C7H5NO4.C2H5N5.Cu.3H2O/c2*9-6(10)4-2-1-3-5(8-4)7(11)12;3-1-5-2(4)7-6-1;;;;/h2*1-3H,(H,9,10)(H,11,12);(H5,3,4,5,6,7);;3*1H2/q;;;+2;;;/p-2
InChIKeyXYLDBIOEMDJLCV-UHFFFAOYSA-L
MW548.91 g/mol
LogP-7.14
Rot. Bonds4

About copper;6-carboxypyridine-2-carboxylate;pyridine-2,6-dicarboxylate;1H-1,2,4-triazol-4-ium-3,5-diamine;trihydrate

copper;6-carboxypyridine-2-carboxylate;pyridine-2,6-dicarboxylate;1H-1,2,4-triazol-4-ium-3,5-diamine;trihydrate (PubChem CID 139080869) has the molecular formula C16H19CuN7O11 and a molecular weight of 548.91 g/mol. Its IUPAC name is copper;6-carboxypyridine-2-carboxylate;pyridine-2,6-dicarboxylate;1H-1,2,4-triazol-4-ium-3,5-diamine;trihydrate.

Molecular Properties

Compound Namecopper;6-carboxypyridine-2-carboxylate;pyridine-2,6-dicarboxylate;1H-1,2,4-triazol-4-ium-3,5-diamine;trihydrate
PubChem CID139080869
Molecular FormulaC16H19CuN7O11
Molecular Weight548.91 g/mol
Exact Mass548.04
IUPAC Namecopper;6-carboxypyridine-2-carboxylate;pyridine-2,6-dicarboxylate;1H-1,2,4-triazol-4-ium-3,5-diamine;trihydrate
SMILESNc1n[nH]c(N)[nH+]1.O.O.O.O=C([O-])c1cccc(C(=O)O)n1.O=C([O-])c1cccc(C(=O)[O-])n1.[Cu+2]
InChIInChI=1S/2C7H5NO4.C2H5N5.Cu.3H2O/c2*9-6(10)4-2-1-3-5(8-4)7(11)12;3-1-5-2(4)7-6-1;;;;/h2*1-3H,(H,9,10)(H,11,12);(H5,3,4,5,6,7);;3*1H2/q;;;+2;;;/p-2
InChIKeyXYLDBIOEMDJLCV-UHFFFAOYSA-L
XLogP-7.14
TPSA372.83 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.91
LogP ≤ 5-7.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of copper;6-carboxypyridine-2-carboxylate;pyridine-2,6-dicarboxylate;1H-1,2,4-triazol-4-ium-3,5-diamine;trihydrate?
The IUPAC name of copper;6-carboxypyridine-2-carboxylate;pyridine-2,6-dicarboxylate;1H-1,2,4-triazol-4-ium-3,5-diamine;trihydrate (CID 139080869) is copper;6-carboxypyridine-2-carboxylate;pyridine-2,6-dicarboxylate;1H-1,2,4-triazol-4-ium-3,5-diamine;trihydrate.
What is the SMILES notation for copper;6-carboxypyridine-2-carboxylate;pyridine-2,6-dicarboxylate;1H-1,2,4-triazol-4-ium-3,5-diamine;trihydrate?
The canonical SMILES for copper;6-carboxypyridine-2-carboxylate;pyridine-2,6-dicarboxylate;1H-1,2,4-triazol-4-ium-3,5-diamine;trihydrate is Nc1n[nH]c(N)[nH+]1.O.O.O.O=C([O-])c1cccc(C(=O)O)n1.O=C([O-])c1cccc(C(=O)[O-])n1.[Cu+2].
What is the InChIKey of copper;6-carboxypyridine-2-carboxylate;pyridine-2,6-dicarboxylate;1H-1,2,4-triazol-4-ium-3,5-diamine;trihydrate?
The InChIKey is XYLDBIOEMDJLCV-UHFFFAOYSA-L. The full InChI is InChI=1S/2C7H5NO4.C2H5N5.Cu.3H2O/c2*9-6(10)4-2-1-3-5(8-4)7(11)12;3-1-5-2(4)7-6-1;;;;/h2*1-3H,(H,9,10)(H,11,12);(H5,3,4,5,6,7);;3*1H2/q;;;+2;;;/p-2.
What are the key properties of copper;6-carboxypyridine-2-carboxylate;pyridine-2,6-dicarboxylate;1H-1,2,4-triazol-4-ium-3,5-diamine;trihydrate?
copper;6-carboxypyridine-2-carboxylate;pyridine-2,6-dicarboxylate;1H-1,2,4-triazol-4-ium-3,5-diamine;trihydrate has a molecular weight of 548.91 g/mol, XLogP of -7.14, 4 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for copper;6-carboxypyridine-2-carboxylate;pyridine-2,6-dicarboxylate;1H-1,2,4-triazol-4-ium-3,5-diamine;trihydrate is sourced from PubChem (CID 139080869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).