copper;bis(4-hydroxypyridine-2,6-dicarboxylate);bis(1,3,5-triazin-1-ium-2,4,6-triamine);hexahydrate

C20H32CuN14O16 — CID 139075165

IUPACcopper;bis(4-hydroxypyridine-2,6-dicarboxylate);bis(1,3,5-triazin-1-ium-2,4,6-triamine);hexahydrate
SMILESNc1nc(N)[nH+]c(N)n1.Nc1nc(N)[nH+]c(N)n1.O.O.O.O.O.O.O=C([O-])c1cc(O)cc(C(=O)[O-])n1.O=C([O-])c1cc(O)cc(C(=O)[O-])n1.[Cu+2]
InChIInChI=1S/2C7H5NO5.2C3H6N6.Cu.6H2O/c2*9-3-1-4(6(10)11)8-5(2-3)7(12)13;2*4-1-7-2(5)9-3(6)8-1;;;;;;;/h2*1-2H,(H,8,9)(H,10,11)(H,12,13);2*(H6,4,5,6,7,8,9);;6*1H2/q;;;;+2;;;;;;/p-2
InChIKeyQIFXZAUJBZBISN-UHFFFAOYSA-L
MW788.10 g/mol
LogP-13.85
Rot. Bonds4

About copper;bis(4-hydroxypyridine-2,6-dicarboxylate);bis(1,3,5-triazin-1-ium-2,4,6-triamine);hexahydrate

copper;bis(4-hydroxypyridine-2,6-dicarboxylate);bis(1,3,5-triazin-1-ium-2,4,6-triamine);hexahydrate (PubChem CID 139075165) has the molecular formula C20H32CuN14O16 and a molecular weight of 788.10 g/mol. Its IUPAC name is copper;bis(4-hydroxypyridine-2,6-dicarboxylate);bis(1,3,5-triazin-1-ium-2,4,6-triamine);hexahydrate.

Molecular Properties

Compound Namecopper;bis(4-hydroxypyridine-2,6-dicarboxylate);bis(1,3,5-triazin-1-ium-2,4,6-triamine);hexahydrate
PubChem CID139075165
Molecular FormulaC20H32CuN14O16
Molecular Weight788.10 g/mol
Exact Mass787.14
IUPAC Namecopper;bis(4-hydroxypyridine-2,6-dicarboxylate);bis(1,3,5-triazin-1-ium-2,4,6-triamine);hexahydrate
SMILESNc1nc(N)[nH+]c(N)n1.Nc1nc(N)[nH+]c(N)n1.O.O.O.O.O.O.O=C([O-])c1cc(O)cc(C(=O)[O-])n1.O=C([O-])c1cc(O)cc(C(=O)[O-])n1.[Cu+2]
InChIInChI=1S/2C7H5NO5.2C3H6N6.Cu.6H2O/c2*9-3-1-4(6(10)11)8-5(2-3)7(12)13;2*4-1-7-2(5)9-3(6)8-1;;;;;;;/h2*1-2H,(H,8,9)(H,10,11)(H,12,13);2*(H6,4,5,6,7,8,9);;6*1H2/q;;;;+2;;;;;;/p-2
InChIKeyQIFXZAUJBZBISN-UHFFFAOYSA-L
XLogP-13.85
TPSA651.72 Ų
H-Bond Donors8
H-Bond Acceptors22
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500788.10
LogP ≤ 5-13.85
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1022

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Related Compounds

Bis(2,4,6-triamino-1,3,5-triazin-1-ium) bis(pyridine2,6-dicarboxylato)zincate(II) decahydrate
CID 139069358
Bis(2,4,6-triamino-1,3,5-triazin-1-ium) bis(pyridine-2,6-dicarboxylato-kappa^3^O,N,O')cadmate(II)
CID 139070014
2,6-Diaminopyridinium bis(4-hydroxypyridine-2,6-dicarboxylato-kappa^3^O^2^,N,O^6^)chromate(III) dihydrate
CID 139075283
2,6-Diaminopyridinium bis(4-hydroxypyridine-2,6-dicarboxylato-kappa^3^O^2^,N,O^6^)ferrate(III) dihydrate
CID 139075377
(Propane-1,3-diammonium) bis(4-hydroxypyridine-2,6-dicarboxylato-kappa^3^O^2^,N,O^6^)zinc(II) 3.5-hydrate
CID 139077649
Bis(2,4,6-triamino-1,3,5-triazin-1-ium) hexaaquacobalt(II) bis[bis(pyridine-2,6-dicarboxylato)cobaltate(II)] tetrahydrate
CID 168309394
Guanidinium (aqua-2kappaO)(4-hydroxy-6-carboxypyridine-2-carboxylato-2kappa^3^O^2^,N,O^6^)(mu-4-hydroxypyridine-2,6-dicarboxylato-1:2kappa^4^O^2^,N,O^6^:O^2^)(4-hydroxypyridine-2,6-dicarboxylato-1kappa^3^O^2^,N,O^6^)dizinc(II) dihydrate
CID 168309454
Hydroxonium hydrate tris(2,4,6-triamino-1,3,5-triazin-1-ium) bis[bis(pyridine-2,6-dicarboxylato)manganate(II/III)] hydroxide pyridine-2,6-dicarboxylic acid solvate pentahydrate
CID 139060538
3[melamineH][H5O2][Cu(pydc)2].(pydcH2).6H2O
CID 139075972

Frequently Asked Questions

What is the IUPAC name of copper;bis(4-hydroxypyridine-2,6-dicarboxylate);bis(1,3,5-triazin-1-ium-2,4,6-triamine);hexahydrate?
The IUPAC name of copper;bis(4-hydroxypyridine-2,6-dicarboxylate);bis(1,3,5-triazin-1-ium-2,4,6-triamine);hexahydrate (CID 139075165) is copper;bis(4-hydroxypyridine-2,6-dicarboxylate);bis(1,3,5-triazin-1-ium-2,4,6-triamine);hexahydrate.
What is the SMILES notation for copper;bis(4-hydroxypyridine-2,6-dicarboxylate);bis(1,3,5-triazin-1-ium-2,4,6-triamine);hexahydrate?
The canonical SMILES for copper;bis(4-hydroxypyridine-2,6-dicarboxylate);bis(1,3,5-triazin-1-ium-2,4,6-triamine);hexahydrate is Nc1nc(N)[nH+]c(N)n1.Nc1nc(N)[nH+]c(N)n1.O.O.O.O.O.O.O=C([O-])c1cc(O)cc(C(=O)[O-])n1.O=C([O-])c1cc(O)cc(C(=O)[O-])n1.[Cu+2].
What is the InChIKey of copper;bis(4-hydroxypyridine-2,6-dicarboxylate);bis(1,3,5-triazin-1-ium-2,4,6-triamine);hexahydrate?
The InChIKey is QIFXZAUJBZBISN-UHFFFAOYSA-L. The full InChI is InChI=1S/2C7H5NO5.2C3H6N6.Cu.6H2O/c2*9-3-1-4(6(10)11)8-5(2-3)7(12)13;2*4-1-7-2(5)9-3(6)8-1;;;;;;;/h2*1-2H,(H,8,9)(H,10,11)(H,12,13);2*(H6,4,5,6,7,8,9);;6*1H2/q;;;;+2;;;;;;/p-2.
What are the key properties of copper;bis(4-hydroxypyridine-2,6-dicarboxylate);bis(1,3,5-triazin-1-ium-2,4,6-triamine);hexahydrate?
copper;bis(4-hydroxypyridine-2,6-dicarboxylate);bis(1,3,5-triazin-1-ium-2,4,6-triamine);hexahydrate has a molecular weight of 788.10 g/mol, XLogP of -13.85, 4 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for copper;bis(4-hydroxypyridine-2,6-dicarboxylate);bis(1,3,5-triazin-1-ium-2,4,6-triamine);hexahydrate is sourced from PubChem (CID 139075165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).