copper;bis(4-formylbenzoate);bis(pyridine-3-carboxamide);dihydrate

C28H26CuN4O10 — CID 139084185

IUPACcopper;bis(4-formylbenzoate);bis(pyridine-3-carboxamide);dihydrate
SMILESNC(=O)c1cccnc1.NC(=O)c1cccnc1.O.O.O=Cc1ccc(C(=O)[O-])cc1.O=Cc1ccc(C(=O)[O-])cc1.[Cu+2]
InChIInChI=1S/2C8H6O3.2C6H6N2O.Cu.2H2O/c2*9-5-6-1-3-7(4-2-6)8(10)11;2*7-6(9)5-2-1-3-8-4-5;;;/h2*1-5H,(H,10,11);2*1-4H,(H2,7,9);;2*1H2/q;;;;+2;;/p-2
InChIKeyYCJKYNGTOCBFNA-UHFFFAOYSA-L
MW642.08 g/mol
LogP-1.57
Rot. Bonds6

About copper;bis(4-formylbenzoate);bis(pyridine-3-carboxamide);dihydrate

copper;bis(4-formylbenzoate);bis(pyridine-3-carboxamide);dihydrate (PubChem CID 139084185) has the molecular formula C28H26CuN4O10 and a molecular weight of 642.08 g/mol. Its IUPAC name is copper;bis(4-formylbenzoate);bis(pyridine-3-carboxamide);dihydrate.

Molecular Properties

Compound Namecopper;bis(4-formylbenzoate);bis(pyridine-3-carboxamide);dihydrate
PubChem CID139084185
Molecular FormulaC28H26CuN4O10
Molecular Weight642.08 g/mol
Exact Mass641.09
IUPAC Namecopper;bis(4-formylbenzoate);bis(pyridine-3-carboxamide);dihydrate
SMILESNC(=O)c1cccnc1.NC(=O)c1cccnc1.O.O.O=Cc1ccc(C(=O)[O-])cc1.O=Cc1ccc(C(=O)[O-])cc1.[Cu+2]
InChIInChI=1S/2C8H6O3.2C6H6N2O.Cu.2H2O/c2*9-5-6-1-3-7(4-2-6)8(10)11;2*7-6(9)5-2-1-3-8-4-5;;;/h2*1-5H,(H,10,11);2*1-4H,(H2,7,9);;2*1H2/q;;;;+2;;/p-2
InChIKeyYCJKYNGTOCBFNA-UHFFFAOYSA-L
XLogP-1.57
TPSA289.36 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.08
LogP ≤ 5-1.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

Methyl 4-[bis(pyridine-3-carbonylamino)methyl]benzoate
CID 2496100
methyl 4-[(E,4R)-4-methyl-5-[methyl(pyridin-3-ylmethyl)amino]-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate
CID 5459604
methyl 4-[(E,4R)-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-yl-5-(pyridin-3-ylmethylamino)pent-2-enyl]benzoate
CID 5459606
4,4'-([4,4'-Bipyridine]-2,6-diyl)dibenzoic acid
CID 91036592
4,4'-Bipyridine-terephthalic acid (1/1)
CID 118596757
4,4'-([2,3'-Bipyridine]-4,6-diyl) dibenzoic acid
CID 155920059
4-formyl-N-pyridin-1-ium-1-ylbenzenecarboximidate;N-pyridin-1-ium-1-yl-4-[(E)-2,2,2-trifluoroethoxyiminomethyl]benzenecarboximidate
CID 172932840
4-[[4-[1-[(4-Carboxyphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoic acid
CID 86074431
bis(2-chloro-6-flourobenzoato)di(nicotinamide)copper(II)
CID 139054336
bis[(benzoato-O,O')bis(nicotinamide-N)]copper(II)
CID 139054914
copper;bis(N,N-diethylpyridine-3-carboxamide);dibenzoate
CID 139055182
bis(salicylato)bis(nicotinamide)copper(II)
CID 139055713

Frequently Asked Questions

What is the IUPAC name of copper;bis(4-formylbenzoate);bis(pyridine-3-carboxamide);dihydrate?
The IUPAC name of copper;bis(4-formylbenzoate);bis(pyridine-3-carboxamide);dihydrate (CID 139084185) is copper;bis(4-formylbenzoate);bis(pyridine-3-carboxamide);dihydrate.
What is the SMILES notation for copper;bis(4-formylbenzoate);bis(pyridine-3-carboxamide);dihydrate?
The canonical SMILES for copper;bis(4-formylbenzoate);bis(pyridine-3-carboxamide);dihydrate is NC(=O)c1cccnc1.NC(=O)c1cccnc1.O.O.O=Cc1ccc(C(=O)[O-])cc1.O=Cc1ccc(C(=O)[O-])cc1.[Cu+2].
What is the InChIKey of copper;bis(4-formylbenzoate);bis(pyridine-3-carboxamide);dihydrate?
The InChIKey is YCJKYNGTOCBFNA-UHFFFAOYSA-L. The full InChI is InChI=1S/2C8H6O3.2C6H6N2O.Cu.2H2O/c2*9-5-6-1-3-7(4-2-6)8(10)11;2*7-6(9)5-2-1-3-8-4-5;;;/h2*1-5H,(H,10,11);2*1-4H,(H2,7,9);;2*1H2/q;;;;+2;;/p-2.
What are the key properties of copper;bis(4-formylbenzoate);bis(pyridine-3-carboxamide);dihydrate?
copper;bis(4-formylbenzoate);bis(pyridine-3-carboxamide);dihydrate has a molecular weight of 642.08 g/mol, XLogP of -1.57, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for copper;bis(4-formylbenzoate);bis(pyridine-3-carboxamide);dihydrate is sourced from PubChem (CID 139084185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).