zinc;bis(4-hydroxybenzoate);bis(pyridine-3-carboxamide)

C26H22N4O8Zn — CID 139065398

IUPACzinc;bis(4-hydroxybenzoate);bis(pyridine-3-carboxamide)
SMILESNC(=O)c1cccnc1.NC(=O)c1cccnc1.O=C([O-])c1ccc(O)cc1.O=C([O-])c1ccc(O)cc1.[Zn+2]
InChIInChI=1S/2C7H6O3.2C6H6N2O.Zn/c2*8-6-3-1-5(2-4-6)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);/q;;;;+2/p-2
InChIKeyMHFZZOFFECCXET-UHFFFAOYSA-L
MW583.87 g/mol
LogP-0.13
Rot. Bonds4

About zinc;bis(4-hydroxybenzoate);bis(pyridine-3-carboxamide)

zinc;bis(4-hydroxybenzoate);bis(pyridine-3-carboxamide) (PubChem CID 139065398) has the molecular formula C26H22N4O8Zn and a molecular weight of 583.87 g/mol. Its IUPAC name is zinc;bis(4-hydroxybenzoate);bis(pyridine-3-carboxamide).

Molecular Properties

Compound Namezinc;bis(4-hydroxybenzoate);bis(pyridine-3-carboxamide)
PubChem CID139065398
Molecular FormulaC26H22N4O8Zn
Molecular Weight583.87 g/mol
Exact Mass582.07
IUPAC Namezinc;bis(4-hydroxybenzoate);bis(pyridine-3-carboxamide)
SMILESNC(=O)c1cccnc1.NC(=O)c1cccnc1.O=C([O-])c1ccc(O)cc1.O=C([O-])c1ccc(O)cc1.[Zn+2]
InChIInChI=1S/2C7H6O3.2C6H6N2O.Zn/c2*8-6-3-1-5(2-4-6)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);/q;;;;+2/p-2
InChIKeyMHFZZOFFECCXET-UHFFFAOYSA-L
XLogP-0.13
TPSA232.68 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.87
LogP ≤ 5-0.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

Niacinamide salicylate
CID 47974
Niacinamide 4-hydroxybenzoate
CID 91936866
4-Hydroxybenzoic acid;pyridine-4-carboxamide
CID 68194491
(E)-3-(4-hydroxyphenyl)prop-2-enoic acid;pyridine-3-carboxamide
CID 73297269
Pyridine-4-hydroxybenzoic acid (1/1)
CID 139070514
Isoliquiritigenin-nicotinamide cocrystal
CID 139202974
4-(5-{[4-(2-Phenylethyl)piperidin-1-yl]carbonyl}pyridin-2-yl)phenol
CID 136185486
2,4-Dihydroxybenzoic acid;4-pyridin-4-ylpyridine
CID 71422470
1,3-Di-4-pyridylpropane-4,4'-oxydibenzoic acid (1/1)
CID 74766067
1:1 cocrystal of 4-hydroxybenzamide and bipyridine-N,N'-dioxide
CID 139038985
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 zinc;bis(4-hydroxybenzoate);bis(pyridine-3-carboxamide)?
The IUPAC name of zinc;bis(4-hydroxybenzoate);bis(pyridine-3-carboxamide) (CID 139065398) is zinc;bis(4-hydroxybenzoate);bis(pyridine-3-carboxamide).
What is the SMILES notation for zinc;bis(4-hydroxybenzoate);bis(pyridine-3-carboxamide)?
The canonical SMILES for zinc;bis(4-hydroxybenzoate);bis(pyridine-3-carboxamide) is NC(=O)c1cccnc1.NC(=O)c1cccnc1.O=C([O-])c1ccc(O)cc1.O=C([O-])c1ccc(O)cc1.[Zn+2].
What is the InChIKey of zinc;bis(4-hydroxybenzoate);bis(pyridine-3-carboxamide)?
The InChIKey is MHFZZOFFECCXET-UHFFFAOYSA-L. The full InChI is InChI=1S/2C7H6O3.2C6H6N2O.Zn/c2*8-6-3-1-5(2-4-6)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);/q;;;;+2/p-2.
What are the key properties of zinc;bis(4-hydroxybenzoate);bis(pyridine-3-carboxamide)?
zinc;bis(4-hydroxybenzoate);bis(pyridine-3-carboxamide) has a molecular weight of 583.87 g/mol, XLogP of -0.13, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;bis(4-hydroxybenzoate);bis(pyridine-3-carboxamide) is sourced from PubChem (CID 139065398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).