zinc;bis(5-carboxypyridine-2-carboxylate);bis(N,N-dimethylformamide)

C20H22N4O10Zn — CID 139146694

IUPACzinc;bis(5-carboxypyridine-2-carboxylate);bis(N,N-dimethylformamide)
SMILESCN(C)C=O.CN(C)C=O.O=C(O)c1ccc(C(=O)[O-])nc1.O=C(O)c1ccc(C(=O)[O-])nc1.[Zn+2]
InChIInChI=1S/2C7H5NO4.2C3H7NO.Zn/c2*9-6(10)4-1-2-5(7(11)12)8-3-4;2*1-4(2)3-5;/h2*1-3H,(H,9,10)(H,11,12);2*3H,1-2H3;/q;;;;+2/p-2
InChIKeyKHYSFZIVHOVABQ-UHFFFAOYSA-L
MW543.80 g/mol
LogP-2.31
Rot. Bonds6

About zinc;bis(5-carboxypyridine-2-carboxylate);bis(N,N-dimethylformamide)

zinc;bis(5-carboxypyridine-2-carboxylate);bis(N,N-dimethylformamide) (PubChem CID 139146694) has the molecular formula C20H22N4O10Zn and a molecular weight of 543.80 g/mol. Its IUPAC name is zinc;bis(5-carboxypyridine-2-carboxylate);bis(N,N-dimethylformamide).

Molecular Properties

Compound Namezinc;bis(5-carboxypyridine-2-carboxylate);bis(N,N-dimethylformamide)
PubChem CID139146694
Molecular FormulaC20H22N4O10Zn
Molecular Weight543.80 g/mol
Exact Mass542.06
IUPAC Namezinc;bis(5-carboxypyridine-2-carboxylate);bis(N,N-dimethylformamide)
SMILESCN(C)C=O.CN(C)C=O.O=C(O)c1ccc(C(=O)[O-])nc1.O=C(O)c1ccc(C(=O)[O-])nc1.[Zn+2]
InChIInChI=1S/2C7H5NO4.2C3H7NO.Zn/c2*9-6(10)4-1-2-5(7(11)12)8-3-4;2*1-4(2)3-5;/h2*1-3H,(H,9,10)(H,11,12);2*3H,1-2H3;/q;;;;+2/p-2
InChIKeyKHYSFZIVHOVABQ-UHFFFAOYSA-L
XLogP-2.31
TPSA221.26 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.80
LogP ≤ 5-2.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of zinc;bis(5-carboxypyridine-2-carboxylate);bis(N,N-dimethylformamide)?
The IUPAC name of zinc;bis(5-carboxypyridine-2-carboxylate);bis(N,N-dimethylformamide) (CID 139146694) is zinc;bis(5-carboxypyridine-2-carboxylate);bis(N,N-dimethylformamide).
What is the SMILES notation for zinc;bis(5-carboxypyridine-2-carboxylate);bis(N,N-dimethylformamide)?
The canonical SMILES for zinc;bis(5-carboxypyridine-2-carboxylate);bis(N,N-dimethylformamide) is CN(C)C=O.CN(C)C=O.O=C(O)c1ccc(C(=O)[O-])nc1.O=C(O)c1ccc(C(=O)[O-])nc1.[Zn+2].
What is the InChIKey of zinc;bis(5-carboxypyridine-2-carboxylate);bis(N,N-dimethylformamide)?
The InChIKey is KHYSFZIVHOVABQ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C7H5NO4.2C3H7NO.Zn/c2*9-6(10)4-1-2-5(7(11)12)8-3-4;2*1-4(2)3-5;/h2*1-3H,(H,9,10)(H,11,12);2*3H,1-2H3;/q;;;;+2/p-2.
What are the key properties of zinc;bis(5-carboxypyridine-2-carboxylate);bis(N,N-dimethylformamide)?
zinc;bis(5-carboxypyridine-2-carboxylate);bis(N,N-dimethylformamide) has a molecular weight of 543.80 g/mol, XLogP of -2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;bis(5-carboxypyridine-2-carboxylate);bis(N,N-dimethylformamide) is sourced from PubChem (CID 139146694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).