dicopper;bis([6-(hydroxymethyl)-2-pyridinyl]methanol);bis(pyridine-2,6-dicarboxylate);hydrate

C28H26Cu2N4O13 — CID 139144002

IUPACdicopper;bis([6-(hydroxymethyl)-2-pyridinyl]methanol);bis(pyridine-2,6-dicarboxylate);hydrate
SMILESO.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.OCc1cccc(CO)n1.OCc1cccc(CO)n1.[Cu+2].[Cu+2]
InChIInChI=1S/2C7H5NO4.2C7H9NO2.2Cu.H2O/c2*9-6(10)4-2-1-3-5(8-4)7(11)12;2*9-4-6-2-1-3-7(5-10)8-6;;;/h2*1-3H,(H,9,10)(H,11,12);2*1-3,9-10H,4-5H2;;;1H2/q;;;;2*+2;/p-4
InChIKeyBYFCZBVFWKFITM-UHFFFAOYSA-J
MW753.62 g/mol
LogP-5.08
Rot. Bonds8

About dicopper;bis([6-(hydroxymethyl)-2-pyridinyl]methanol);bis(pyridine-2,6-dicarboxylate);hydrate

dicopper;bis([6-(hydroxymethyl)-2-pyridinyl]methanol);bis(pyridine-2,6-dicarboxylate);hydrate (PubChem CID 139144002) has the molecular formula C28H26Cu2N4O13 and a molecular weight of 753.62 g/mol. Its IUPAC name is dicopper;bis([6-(hydroxymethyl)-2-pyridinyl]methanol);bis(pyridine-2,6-dicarboxylate);hydrate.

Molecular Properties

Compound Namedicopper;bis([6-(hydroxymethyl)-2-pyridinyl]methanol);bis(pyridine-2,6-dicarboxylate);hydrate
PubChem CID139144002
Molecular FormulaC28H26Cu2N4O13
Molecular Weight753.62 g/mol
Exact Mass752.01
IUPAC Namedicopper;bis([6-(hydroxymethyl)-2-pyridinyl]methanol);bis(pyridine-2,6-dicarboxylate);hydrate
SMILESO.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.OCc1cccc(CO)n1.OCc1cccc(CO)n1.[Cu+2].[Cu+2]
InChIInChI=1S/2C7H5NO4.2C7H9NO2.2Cu.H2O/c2*9-6(10)4-2-1-3-5(8-4)7(11)12;2*9-4-6-2-1-3-7(5-10)8-6;;;/h2*1-3H,(H,9,10)(H,11,12);2*1-3,9-10H,4-5H2;;;1H2/q;;;;2*+2;/p-4
InChIKeyBYFCZBVFWKFITM-UHFFFAOYSA-J
XLogP-5.08
TPSA324.50 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.62
LogP ≤ 5-5.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

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Related Compounds

bis(iron(3+));tris(pyridine-2,6-dicarboxylate)
CID 19108177
tris(pyridine-2,6-dicarboxylate);bis(ruthenium(3+))
CID 161281682
calcium pyridine-2,6-dicarboxylate
CID 11708274
6-(hydroxymethyl)pyridine-2-carboxylic acid;hydrochloride
CID 146675255
cobalt(3+);tris(ethane-1,2-diamine);lanthanum(3+);tris(pyridine-2,6-dicarboxylate);tetrahydrate
CID 139203405
tricopper;2-azaniumylethylazanium;bis(ethane-1,2-diamine);tetrakis(pyridine-2,6-dicarboxylate);tetrahydrate
CID 139083892
6-(hydroxymethyl)-N,N-dimethylpyridine-2-carboxamide
CID 59410646
trisodium;6-[[bis[(6-carboxylato-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylate
CID 102087870
lithium 6-(sulfomethyl)pyridine-2-carboxylate
CID 102529660
cadmium(2+);6-[[2-[(6-carboxylato-2-pyridinyl)methylamino]ethylamino]methyl]pyridine-2-carboxylate;dihydrate
CID 139151242
1-[6-(hydroxymethyl)-2-pyridinyl]ethanone;methyl 6-acetylpyridine-2-carboxylate
CID 161351278
CID 158087164
CID 158087164

Frequently Asked Questions

What is the IUPAC name of dicopper;bis([6-(hydroxymethyl)-2-pyridinyl]methanol);bis(pyridine-2,6-dicarboxylate);hydrate?
The IUPAC name of dicopper;bis([6-(hydroxymethyl)-2-pyridinyl]methanol);bis(pyridine-2,6-dicarboxylate);hydrate (CID 139144002) is dicopper;bis([6-(hydroxymethyl)-2-pyridinyl]methanol);bis(pyridine-2,6-dicarboxylate);hydrate.
What is the SMILES notation for dicopper;bis([6-(hydroxymethyl)-2-pyridinyl]methanol);bis(pyridine-2,6-dicarboxylate);hydrate?
The canonical SMILES for dicopper;bis([6-(hydroxymethyl)-2-pyridinyl]methanol);bis(pyridine-2,6-dicarboxylate);hydrate is O.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.OCc1cccc(CO)n1.OCc1cccc(CO)n1.[Cu+2].[Cu+2].
What is the InChIKey of dicopper;bis([6-(hydroxymethyl)-2-pyridinyl]methanol);bis(pyridine-2,6-dicarboxylate);hydrate?
The InChIKey is BYFCZBVFWKFITM-UHFFFAOYSA-J. The full InChI is InChI=1S/2C7H5NO4.2C7H9NO2.2Cu.H2O/c2*9-6(10)4-2-1-3-5(8-4)7(11)12;2*9-4-6-2-1-3-7(5-10)8-6;;;/h2*1-3H,(H,9,10)(H,11,12);2*1-3,9-10H,4-5H2;;;1H2/q;;;;2*+2;/p-4.
What are the key properties of dicopper;bis([6-(hydroxymethyl)-2-pyridinyl]methanol);bis(pyridine-2,6-dicarboxylate);hydrate?
dicopper;bis([6-(hydroxymethyl)-2-pyridinyl]methanol);bis(pyridine-2,6-dicarboxylate);hydrate has a molecular weight of 753.62 g/mol, XLogP of -5.08, 8 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;bis([6-(hydroxymethyl)-2-pyridinyl]methanol);bis(pyridine-2,6-dicarboxylate);hydrate is sourced from PubChem (CID 139144002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).