copper;2-carboxyphenolate;2-hydroxybenzoate;bis(pyridine-3-carboxamide);dihydrate

C26H26CuN4O10 — CID 139056414

IUPACcopper;2-carboxyphenolate;2-hydroxybenzoate;bis(pyridine-3-carboxamide);dihydrate
SMILESNC(=O)c1cccnc1.NC(=O)c1cccnc1.O.O.O=C(O)c1ccccc1[O-].O=C([O-])c1ccccc1O.[Cu+2]
InChIInChI=1S/2C7H6O3.2C6H6N2O.Cu.2H2O/c2*8-6-4-2-1-3-5(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
InChIKeyYVHJQMPZUBFHCV-UHFFFAOYSA-L
MW618.06 g/mol
LogP-1.08
Rot. Bonds4

About copper;2-carboxyphenolate;2-hydroxybenzoate;bis(pyridine-3-carboxamide);dihydrate

copper;2-carboxyphenolate;2-hydroxybenzoate;bis(pyridine-3-carboxamide);dihydrate (PubChem CID 139056414) has the molecular formula C26H26CuN4O10 and a molecular weight of 618.06 g/mol. Its IUPAC name is copper;2-carboxyphenolate;2-hydroxybenzoate;bis(pyridine-3-carboxamide);dihydrate.

Molecular Properties

Compound Namecopper;2-carboxyphenolate;2-hydroxybenzoate;bis(pyridine-3-carboxamide);dihydrate
PubChem CID139056414
Molecular FormulaC26H26CuN4O10
Molecular Weight618.06 g/mol
Exact Mass617.09
IUPAC Namecopper;2-carboxyphenolate;2-hydroxybenzoate;bis(pyridine-3-carboxamide);dihydrate
SMILESNC(=O)c1cccnc1.NC(=O)c1cccnc1.O.O.O=C(O)c1ccccc1[O-].O=C([O-])c1ccccc1O.[Cu+2]
InChIInChI=1S/2C7H6O3.2C6H6N2O.Cu.2H2O/c2*8-6-4-2-1-3-5(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
InChIKeyYVHJQMPZUBFHCV-UHFFFAOYSA-L
XLogP-1.08
TPSA295.68 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.06
LogP ≤ 5-1.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

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CID 54697498
(+/-)-Nicotine-d3 salicylate salt
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Di-2-pyridyl ketone salicyloylhydrazone
CID 12127032
N-[4-[(2-hydroxybenzoyl)amino]phenyl]-6-phenyl-5-pyridin-4-ylpyridine-3-carboxamide
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Deep-Heat
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Niacinamide 4-hydroxybenzoate
CID 91936866

Frequently Asked Questions

What is the IUPAC name of copper;2-carboxyphenolate;2-hydroxybenzoate;bis(pyridine-3-carboxamide);dihydrate?
The IUPAC name of copper;2-carboxyphenolate;2-hydroxybenzoate;bis(pyridine-3-carboxamide);dihydrate (CID 139056414) is copper;2-carboxyphenolate;2-hydroxybenzoate;bis(pyridine-3-carboxamide);dihydrate.
What is the SMILES notation for copper;2-carboxyphenolate;2-hydroxybenzoate;bis(pyridine-3-carboxamide);dihydrate?
The canonical SMILES for copper;2-carboxyphenolate;2-hydroxybenzoate;bis(pyridine-3-carboxamide);dihydrate is NC(=O)c1cccnc1.NC(=O)c1cccnc1.O.O.O=C(O)c1ccccc1[O-].O=C([O-])c1ccccc1O.[Cu+2].
What is the InChIKey of copper;2-carboxyphenolate;2-hydroxybenzoate;bis(pyridine-3-carboxamide);dihydrate?
The InChIKey is YVHJQMPZUBFHCV-UHFFFAOYSA-L. The full InChI is InChI=1S/2C7H6O3.2C6H6N2O.Cu.2H2O/c2*8-6-4-2-1-3-5(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;2-carboxyphenolate;2-hydroxybenzoate;bis(pyridine-3-carboxamide);dihydrate?
copper;2-carboxyphenolate;2-hydroxybenzoate;bis(pyridine-3-carboxamide);dihydrate has a molecular weight of 618.06 g/mol, XLogP of -1.08, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for copper;2-carboxyphenolate;2-hydroxybenzoate;bis(pyridine-3-carboxamide);dihydrate is sourced from PubChem (CID 139056414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).