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

C20H20CdN14O8 — CID 139070014

IUPACcadmium(2+);bis(pyridine-2,6-dicarboxylate);bis(1,3,5-triazin-1-ium-2,4,6-triamine)
SMILESNc1nc(N)[nH+]c(N)n1.Nc1nc(N)[nH+]c(N)n1.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.[Cd+2]
InChIInChI=1S/2C7H5NO4.2C3H6N6.Cd/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);/q;;;;+2/p-2
InChIKeyXDFXOOOBHUDJNF-UHFFFAOYSA-L
MW696.88 g/mol
LogP-8.31
Rot. Bonds4

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

cadmium(2+);bis(pyridine-2,6-dicarboxylate);bis(1,3,5-triazin-1-ium-2,4,6-triamine) (PubChem CID 139070014) has the molecular formula C20H20CdN14O8 and a molecular weight of 696.88 g/mol. Its IUPAC name is cadmium(2+);bis(pyridine-2,6-dicarboxylate);bis(1,3,5-triazin-1-ium-2,4,6-triamine).

Molecular Properties

Compound Namecadmium(2+);bis(pyridine-2,6-dicarboxylate);bis(1,3,5-triazin-1-ium-2,4,6-triamine)
PubChem CID139070014
Molecular FormulaC20H20CdN14O8
Molecular Weight696.88 g/mol
Exact Mass698.06
IUPAC Namecadmium(2+);bis(pyridine-2,6-dicarboxylate);bis(1,3,5-triazin-1-ium-2,4,6-triamine)
SMILESNc1nc(N)[nH+]c(N)n1.Nc1nc(N)[nH+]c(N)n1.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.[Cd+2]
InChIInChI=1S/2C7H5NO4.2C3H6N6.Cd/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);/q;;;;+2/p-2
InChIKeyXDFXOOOBHUDJNF-UHFFFAOYSA-L
XLogP-8.31
TPSA422.26 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500696.88
LogP ≤ 5-8.31
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

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Frequently Asked Questions

What is the IUPAC name of cadmium(2+);bis(pyridine-2,6-dicarboxylate);bis(1,3,5-triazin-1-ium-2,4,6-triamine)?
The IUPAC name of cadmium(2+);bis(pyridine-2,6-dicarboxylate);bis(1,3,5-triazin-1-ium-2,4,6-triamine) (CID 139070014) is cadmium(2+);bis(pyridine-2,6-dicarboxylate);bis(1,3,5-triazin-1-ium-2,4,6-triamine).
What is the SMILES notation for cadmium(2+);bis(pyridine-2,6-dicarboxylate);bis(1,3,5-triazin-1-ium-2,4,6-triamine)?
The canonical SMILES for cadmium(2+);bis(pyridine-2,6-dicarboxylate);bis(1,3,5-triazin-1-ium-2,4,6-triamine) is Nc1nc(N)[nH+]c(N)n1.Nc1nc(N)[nH+]c(N)n1.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.[Cd+2].
What is the InChIKey of cadmium(2+);bis(pyridine-2,6-dicarboxylate);bis(1,3,5-triazin-1-ium-2,4,6-triamine)?
The InChIKey is XDFXOOOBHUDJNF-UHFFFAOYSA-L. The full InChI is InChI=1S/2C7H5NO4.2C3H6N6.Cd/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);/q;;;;+2/p-2.
What are the key properties of cadmium(2+);bis(pyridine-2,6-dicarboxylate);bis(1,3,5-triazin-1-ium-2,4,6-triamine)?
cadmium(2+);bis(pyridine-2,6-dicarboxylate);bis(1,3,5-triazin-1-ium-2,4,6-triamine) has a molecular weight of 696.88 g/mol, XLogP of -8.31, 4 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for cadmium(2+);bis(pyridine-2,6-dicarboxylate);bis(1,3,5-triazin-1-ium-2,4,6-triamine) is sourced from PubChem (CID 139070014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).