zinc;bis(4-(methylamino)benzoate);bis(pyridine-3-carboxamide)

C28H28N6O6Zn — CID 139075898

IUPACzinc;bis(4-(methylamino)benzoate);bis(pyridine-3-carboxamide)
SMILESCNc1ccc(C(=O)[O-])cc1.CNc1ccc(C(=O)[O-])cc1.NC(=O)c1cccnc1.NC(=O)c1cccnc1.[Zn+2]
InChIInChI=1S/2C8H9NO2.2C6H6N2O.Zn/c2*1-9-7-4-2-6(3-5-7)8(10)11;2*7-6(9)5-2-1-3-8-4-5;/h2*2-5,9H,1H3,(H,10,11);2*1-4H,(H2,7,9);/q;;;;+2/p-2
InChIKeyGJDKNUYTBGOGOX-UHFFFAOYSA-L
MW609.96 g/mol
LogP0.54
Rot. Bonds6

About zinc;bis(4-(methylamino)benzoate);bis(pyridine-3-carboxamide)

zinc;bis(4-(methylamino)benzoate);bis(pyridine-3-carboxamide) (PubChem CID 139075898) has the molecular formula C28H28N6O6Zn and a molecular weight of 609.96 g/mol. Its IUPAC name is zinc;bis(4-(methylamino)benzoate);bis(pyridine-3-carboxamide).

Molecular Properties

Compound Namezinc;bis(4-(methylamino)benzoate);bis(pyridine-3-carboxamide)
PubChem CID139075898
Molecular FormulaC28H28N6O6Zn
Molecular Weight609.96 g/mol
Exact Mass608.14
IUPAC Namezinc;bis(4-(methylamino)benzoate);bis(pyridine-3-carboxamide)
SMILESCNc1ccc(C(=O)[O-])cc1.CNc1ccc(C(=O)[O-])cc1.NC(=O)c1cccnc1.NC(=O)c1cccnc1.[Zn+2]
InChIInChI=1S/2C8H9NO2.2C6H6N2O.Zn/c2*1-9-7-4-2-6(3-5-7)8(10)11;2*7-6(9)5-2-1-3-8-4-5;/h2*2-5,9H,1H3,(H,10,11);2*1-4H,(H2,7,9);/q;;;;+2/p-2
InChIKeyGJDKNUYTBGOGOX-UHFFFAOYSA-L
XLogP0.54
TPSA216.28 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.96
LogP ≤ 50.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of zinc;bis(4-(methylamino)benzoate);bis(pyridine-3-carboxamide)?
The IUPAC name of zinc;bis(4-(methylamino)benzoate);bis(pyridine-3-carboxamide) (CID 139075898) is zinc;bis(4-(methylamino)benzoate);bis(pyridine-3-carboxamide).
What is the SMILES notation for zinc;bis(4-(methylamino)benzoate);bis(pyridine-3-carboxamide)?
The canonical SMILES for zinc;bis(4-(methylamino)benzoate);bis(pyridine-3-carboxamide) is CNc1ccc(C(=O)[O-])cc1.CNc1ccc(C(=O)[O-])cc1.NC(=O)c1cccnc1.NC(=O)c1cccnc1.[Zn+2].
What is the InChIKey of zinc;bis(4-(methylamino)benzoate);bis(pyridine-3-carboxamide)?
The InChIKey is GJDKNUYTBGOGOX-UHFFFAOYSA-L. The full InChI is InChI=1S/2C8H9NO2.2C6H6N2O.Zn/c2*1-9-7-4-2-6(3-5-7)8(10)11;2*7-6(9)5-2-1-3-8-4-5;/h2*2-5,9H,1H3,(H,10,11);2*1-4H,(H2,7,9);/q;;;;+2/p-2.
What are the key properties of zinc;bis(4-(methylamino)benzoate);bis(pyridine-3-carboxamide)?
zinc;bis(4-(methylamino)benzoate);bis(pyridine-3-carboxamide) has a molecular weight of 609.96 g/mol, XLogP of 0.54, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;bis(4-(methylamino)benzoate);bis(pyridine-3-carboxamide) is sourced from PubChem (CID 139075898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).