copper;bis(3-hydroxybenzoate);bis(pyridine-3-carboxamide);dihydrate

C26H26CuN4O10 — CID 139060259

IUPACcopper;bis(3-hydroxybenzoate);bis(pyridine-3-carboxamide);dihydrate
SMILESNC(=O)c1cccnc1.NC(=O)c1cccnc1.O.O.O=C([O-])c1cccc(O)c1.O=C([O-])c1cccc(O)c1.[Cu+2]
InChIInChI=1S/2C7H6O3.2C6H6N2O.Cu.2H2O/c2*8-6-3-1-2-5(4-6)7(9)10;2*7-6(9)5-2-1-3-8-4-5;;;/h2*1-4,8H,(H,9,10);2*1-4H,(H2,7,9);;2*1H2/q;;;;+2;;/p-2
InChIKeyBZOPULHBZCQKPI-UHFFFAOYSA-L
MW618.06 g/mol
LogP-1.78
Rot. Bonds4

About copper;bis(3-hydroxybenzoate);bis(pyridine-3-carboxamide);dihydrate

copper;bis(3-hydroxybenzoate);bis(pyridine-3-carboxamide);dihydrate (PubChem CID 139060259) has the molecular formula C26H26CuN4O10 and a molecular weight of 618.06 g/mol. Its IUPAC name is copper;bis(3-hydroxybenzoate);bis(pyridine-3-carboxamide);dihydrate.

Molecular Properties

Compound Namecopper;bis(3-hydroxybenzoate);bis(pyridine-3-carboxamide);dihydrate
PubChem CID139060259
Molecular FormulaC26H26CuN4O10
Molecular Weight618.06 g/mol
Exact Mass617.09
IUPAC Namecopper;bis(3-hydroxybenzoate);bis(pyridine-3-carboxamide);dihydrate
SMILESNC(=O)c1cccnc1.NC(=O)c1cccnc1.O.O.O=C([O-])c1cccc(O)c1.O=C([O-])c1cccc(O)c1.[Cu+2]
InChIInChI=1S/2C7H6O3.2C6H6N2O.Cu.2H2O/c2*8-6-3-1-2-5(4-6)7(9)10;2*7-6(9)5-2-1-3-8-4-5;;;/h2*1-4,8H,(H,9,10);2*1-4H,(H2,7,9);;2*1H2/q;;;;+2;;/p-2
InChIKeyBZOPULHBZCQKPI-UHFFFAOYSA-L
XLogP-1.78
TPSA295.68 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.06
LogP ≤ 5-1.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

Terremide A
CID 139585987
Niacinamide salicylate
CID 47974
Niacinamide 4-hydroxybenzoate
CID 91936866
N,N-diethyl-4-[(3-hydroxyphenyl)-[1-(pyridin-4-ylmethyl)piperidin-4-ylidene]methyl]benzamide
CID 10115200
3-(5-{[4-(2-Phenylethyl)piperidin-1-yl]carbonyl}pyridin-2-yl)phenol
CID 56870750
(E)-3-(4-hydroxyphenyl)prop-2-enoic acid;pyridine-3-carboxamide
CID 73297269
Nicotinamide-2,5-dihydroxybenzoic acid
CID 85965278
Benzene-1,4-diol;bis(pyridine-4-carboxamide)
CID 85859720
1:1 cocrystal of 4-hydroxybenzamide and bipyridine-N,N'-dioxide
CID 139038985
Copper;bis(2-hydroxybenzoate);bis(pyridin-3-ylmethanol)
CID 139053329
dizinc;bis(N,N-diethylpyridine-3-carboxamide);tetrakis(4-hydroxybenzoate);dihydrate
CID 139054885
bis[(benzoato-O,O')bis(nicotinamide-N)]copper(II)
CID 139054914

Frequently Asked Questions

What is the IUPAC name of copper;bis(3-hydroxybenzoate);bis(pyridine-3-carboxamide);dihydrate?
The IUPAC name of copper;bis(3-hydroxybenzoate);bis(pyridine-3-carboxamide);dihydrate (CID 139060259) is copper;bis(3-hydroxybenzoate);bis(pyridine-3-carboxamide);dihydrate.
What is the SMILES notation for copper;bis(3-hydroxybenzoate);bis(pyridine-3-carboxamide);dihydrate?
The canonical SMILES for copper;bis(3-hydroxybenzoate);bis(pyridine-3-carboxamide);dihydrate is NC(=O)c1cccnc1.NC(=O)c1cccnc1.O.O.O=C([O-])c1cccc(O)c1.O=C([O-])c1cccc(O)c1.[Cu+2].
What is the InChIKey of copper;bis(3-hydroxybenzoate);bis(pyridine-3-carboxamide);dihydrate?
The InChIKey is BZOPULHBZCQKPI-UHFFFAOYSA-L. The full InChI is InChI=1S/2C7H6O3.2C6H6N2O.Cu.2H2O/c2*8-6-3-1-2-5(4-6)7(9)10;2*7-6(9)5-2-1-3-8-4-5;;;/h2*1-4,8H,(H,9,10);2*1-4H,(H2,7,9);;2*1H2/q;;;;+2;;/p-2.
What are the key properties of copper;bis(3-hydroxybenzoate);bis(pyridine-3-carboxamide);dihydrate?
copper;bis(3-hydroxybenzoate);bis(pyridine-3-carboxamide);dihydrate has a molecular weight of 618.06 g/mol, XLogP of -1.78, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for copper;bis(3-hydroxybenzoate);bis(pyridine-3-carboxamide);dihydrate is sourced from PubChem (CID 139060259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).