zinc;bis(pyridine-2,6-dicarboxylate);bis(1,3,5-triazin-1-ium-2,4,6-triamine);decahydrate

C20H40N14O18Zn — CID 139069358

IUPACzinc;bis(pyridine-2,6-dicarboxylate);bis(1,3,5-triazin-1-ium-2,4,6-triamine);decahydrate
SMILESNc1nc(N)[nH+]c(N)n1.Nc1nc(N)[nH+]c(N)n1.O.O.O.O.O.O.O.O.O.O.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.[Zn+2]
InChIInChI=1S/2C7H5NO4.2C3H6N6.10H2O.Zn/c2*9-6(10)4-2-1-3-5(8-4)7(11)12;2*4-1-7-2(5)9-3(6)8-1;;;;;;;;;;;/h2*1-3H,(H,9,10)(H,11,12);2*(H6,4,5,6,7,8,9);10*1H2;/q;;;;;;;;;;;;;;+2/p-2
InChIKeyIHMIGFYPQWSKJM-UHFFFAOYSA-L
MW830.01 g/mol
LogP-16.56
Rot. Bonds4

About zinc;bis(pyridine-2,6-dicarboxylate);bis(1,3,5-triazin-1-ium-2,4,6-triamine);decahydrate

zinc;bis(pyridine-2,6-dicarboxylate);bis(1,3,5-triazin-1-ium-2,4,6-triamine);decahydrate (PubChem CID 139069358) has the molecular formula C20H40N14O18Zn and a molecular weight of 830.01 g/mol. Its IUPAC name is zinc;bis(pyridine-2,6-dicarboxylate);bis(1,3,5-triazin-1-ium-2,4,6-triamine);decahydrate.

Molecular Properties

Compound Namezinc;bis(pyridine-2,6-dicarboxylate);bis(1,3,5-triazin-1-ium-2,4,6-triamine);decahydrate
PubChem CID139069358
Molecular FormulaC20H40N14O18Zn
Molecular Weight830.01 g/mol
Exact Mass828.19
IUPAC Namezinc;bis(pyridine-2,6-dicarboxylate);bis(1,3,5-triazin-1-ium-2,4,6-triamine);decahydrate
SMILESNc1nc(N)[nH+]c(N)n1.Nc1nc(N)[nH+]c(N)n1.O.O.O.O.O.O.O.O.O.O.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.[Zn+2]
InChIInChI=1S/2C7H5NO4.2C3H6N6.10H2O.Zn/c2*9-6(10)4-2-1-3-5(8-4)7(11)12;2*4-1-7-2(5)9-3(6)8-1;;;;;;;;;;;/h2*1-3H,(H,9,10)(H,11,12);2*(H6,4,5,6,7,8,9);10*1H2;/q;;;;;;;;;;;;;;+2/p-2
InChIKeyIHMIGFYPQWSKJM-UHFFFAOYSA-L
XLogP-16.56
TPSA737.26 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500830.01
LogP ≤ 5-16.56
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

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(1,3,5-triazin-1-ium-2,4,6-triamine);decahydrate?
The IUPAC name of zinc;bis(pyridine-2,6-dicarboxylate);bis(1,3,5-triazin-1-ium-2,4,6-triamine);decahydrate (CID 139069358) is zinc;bis(pyridine-2,6-dicarboxylate);bis(1,3,5-triazin-1-ium-2,4,6-triamine);decahydrate.
What is the SMILES notation for zinc;bis(pyridine-2,6-dicarboxylate);bis(1,3,5-triazin-1-ium-2,4,6-triamine);decahydrate?
The canonical SMILES for zinc;bis(pyridine-2,6-dicarboxylate);bis(1,3,5-triazin-1-ium-2,4,6-triamine);decahydrate is Nc1nc(N)[nH+]c(N)n1.Nc1nc(N)[nH+]c(N)n1.O.O.O.O.O.O.O.O.O.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(1,3,5-triazin-1-ium-2,4,6-triamine);decahydrate?
The InChIKey is IHMIGFYPQWSKJM-UHFFFAOYSA-L. The full InChI is InChI=1S/2C7H5NO4.2C3H6N6.10H2O.Zn/c2*9-6(10)4-2-1-3-5(8-4)7(11)12;2*4-1-7-2(5)9-3(6)8-1;;;;;;;;;;;/h2*1-3H,(H,9,10)(H,11,12);2*(H6,4,5,6,7,8,9);10*1H2;/q;;;;;;;;;;;;;;+2/p-2.
What are the key properties of zinc;bis(pyridine-2,6-dicarboxylate);bis(1,3,5-triazin-1-ium-2,4,6-triamine);decahydrate?
zinc;bis(pyridine-2,6-dicarboxylate);bis(1,3,5-triazin-1-ium-2,4,6-triamine);decahydrate has a molecular weight of 830.01 g/mol, XLogP of -16.56, 4 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;bis(pyridine-2,6-dicarboxylate);bis(1,3,5-triazin-1-ium-2,4,6-triamine);decahydrate is sourced from PubChem (CID 139069358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).