zinc;bis(pyridine-2,6-dicarboxylate);bis(pyridin-1-ium-2,6-diamine);hydrate

C24H24N8O9Zn — CID 139081218

IUPACzinc;bis(pyridine-2,6-dicarboxylate);bis(pyridin-1-ium-2,6-diamine);hydrate
SMILESNc1cccc(N)[nH+]1.Nc1cccc(N)[nH+]1.O.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.[Zn+2]
InChIInChI=1S/2C7H5NO4.2C5H7N3.H2O.Zn/c2*9-6(10)4-2-1-3-5(8-4)7(11)12;2*6-4-2-1-3-5(7)8-4;;/h2*1-3H,(H,9,10)(H,11,12);2*1-3H,(H4,6,7,8);1H2;/q;;;;;+2/p-2
InChIKeyUKDGJEWSAQIXAX-UHFFFAOYSA-L
MW633.89 g/mol
LogP-5.88
Rot. Bonds4

About zinc;bis(pyridine-2,6-dicarboxylate);bis(pyridin-1-ium-2,6-diamine);hydrate

zinc;bis(pyridine-2,6-dicarboxylate);bis(pyridin-1-ium-2,6-diamine);hydrate (PubChem CID 139081218) has the molecular formula C24H24N8O9Zn and a molecular weight of 633.89 g/mol. Its IUPAC name is zinc;bis(pyridine-2,6-dicarboxylate);bis(pyridin-1-ium-2,6-diamine);hydrate.

Molecular Properties

Compound Namezinc;bis(pyridine-2,6-dicarboxylate);bis(pyridin-1-ium-2,6-diamine);hydrate
PubChem CID139081218
Molecular FormulaC24H24N8O9Zn
Molecular Weight633.89 g/mol
Exact Mass632.10
IUPAC Namezinc;bis(pyridine-2,6-dicarboxylate);bis(pyridin-1-ium-2,6-diamine);hydrate
SMILESNc1cccc(N)[nH+]1.Nc1cccc(N)[nH+]1.O.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.[Zn+2]
InChIInChI=1S/2C7H5NO4.2C5H7N3.H2O.Zn/c2*9-6(10)4-2-1-3-5(8-4)7(11)12;2*6-4-2-1-3-5(7)8-4;;/h2*1-3H,(H,9,10)(H,11,12);2*1-3H,(H4,6,7,8);1H2;/q;;;;;+2/p-2
InChIKeyUKDGJEWSAQIXAX-UHFFFAOYSA-L
XLogP-5.88
TPSA350.16 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.89
LogP ≤ 5-5.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

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(pyridine-2,6-dicarboxylate);bis(pyridin-1-ium-2,6-diamine);hydrate?
The IUPAC name of zinc;bis(pyridine-2,6-dicarboxylate);bis(pyridin-1-ium-2,6-diamine);hydrate (CID 139081218) is zinc;bis(pyridine-2,6-dicarboxylate);bis(pyridin-1-ium-2,6-diamine);hydrate.
What is the SMILES notation for zinc;bis(pyridine-2,6-dicarboxylate);bis(pyridin-1-ium-2,6-diamine);hydrate?
The canonical SMILES for zinc;bis(pyridine-2,6-dicarboxylate);bis(pyridin-1-ium-2,6-diamine);hydrate is Nc1cccc(N)[nH+]1.Nc1cccc(N)[nH+]1.O.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.[Zn+2].
What is the InChIKey of zinc;bis(pyridine-2,6-dicarboxylate);bis(pyridin-1-ium-2,6-diamine);hydrate?
The InChIKey is UKDGJEWSAQIXAX-UHFFFAOYSA-L. The full InChI is InChI=1S/2C7H5NO4.2C5H7N3.H2O.Zn/c2*9-6(10)4-2-1-3-5(8-4)7(11)12;2*6-4-2-1-3-5(7)8-4;;/h2*1-3H,(H,9,10)(H,11,12);2*1-3H,(H4,6,7,8);1H2;/q;;;;;+2/p-2.
What are the key properties of zinc;bis(pyridine-2,6-dicarboxylate);bis(pyridin-1-ium-2,6-diamine);hydrate?
zinc;bis(pyridine-2,6-dicarboxylate);bis(pyridin-1-ium-2,6-diamine);hydrate has a molecular weight of 633.89 g/mol, XLogP of -5.88, 4 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;bis(pyridine-2,6-dicarboxylate);bis(pyridin-1-ium-2,6-diamine);hydrate is sourced from PubChem (CID 139081218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).