tetrasodium;3-[6-[6-(5,6-dicarboxylato-1,2,4-triazin-3-yl)-2-pyridinyl]-2-pyridinyl]-1,2,4-triazine-5,6-dicarboxylate

C20H6N8Na4O8 — CID 135031846

IUPACtetrasodium;3-[6-[6-(5,6-dicarboxylato-1,2,4-triazin-3-yl)-2-pyridinyl]-2-pyridinyl]-1,2,4-triazine-5,6-dicarboxylate
SMILESO=C([O-])c1nnc(-c2cccc(-c3cccc(-c4nnc(C(=O)[O-])c(C(=O)[O-])n4)n3)n2)nc1C(=O)[O-].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C20H10N8O8.4Na/c29-17(30)11-13(19(33)34)25-27-15(23-11)9-5-1-3-7(21-9)8-4-2-6-10(22-8)16-24-12(18(31)32)14(20(35)36)26-28-16;;;;/h1-6H,(H,29,30)(H,31,32)(H,33,34)(H,35,36);;;;/q;4*+1/p-4
InChIKeyZKKDMGGMVUGEHS-UHFFFAOYSA-J
MW578.28 g/mol
LogP-16.68
Rot. Bonds7

About tetrasodium;3-[6-[6-(5,6-dicarboxylato-1,2,4-triazin-3-yl)-2-pyridinyl]-2-pyridinyl]-1,2,4-triazine-5,6-dicarboxylate

tetrasodium;3-[6-[6-(5,6-dicarboxylato-1,2,4-triazin-3-yl)-2-pyridinyl]-2-pyridinyl]-1,2,4-triazine-5,6-dicarboxylate (PubChem CID 135031846) has the molecular formula C20H6N8Na4O8 and a molecular weight of 578.28 g/mol. Its IUPAC name is tetrasodium;3-[6-[6-(5,6-dicarboxylato-1,2,4-triazin-3-yl)-2-pyridinyl]-2-pyridinyl]-1,2,4-triazine-5,6-dicarboxylate.

Molecular Properties

Compound Nametetrasodium;3-[6-[6-(5,6-dicarboxylato-1,2,4-triazin-3-yl)-2-pyridinyl]-2-pyridinyl]-1,2,4-triazine-5,6-dicarboxylate
PubChem CID135031846
Molecular FormulaC20H6N8Na4O8
Molecular Weight578.28 g/mol
Exact Mass577.99
IUPAC Nametetrasodium;3-[6-[6-(5,6-dicarboxylato-1,2,4-triazin-3-yl)-2-pyridinyl]-2-pyridinyl]-1,2,4-triazine-5,6-dicarboxylate
SMILESO=C([O-])c1nnc(-c2cccc(-c3cccc(-c4nnc(C(=O)[O-])c(C(=O)[O-])n4)n3)n2)nc1C(=O)[O-].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C20H10N8O8.4Na/c29-17(30)11-13(19(33)34)25-27-15(23-11)9-5-1-3-7(21-9)8-4-2-6-10(22-8)16-24-12(18(31)32)14(20(35)36)26-28-16;;;;/h1-6H,(H,29,30)(H,31,32)(H,33,34)(H,35,36);;;;/q;4*+1/p-4
InChIKeyZKKDMGGMVUGEHS-UHFFFAOYSA-J
XLogP-16.68
TPSA263.64 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.28
LogP ≤ 5-16.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

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Frequently Asked Questions

What is the IUPAC name of tetrasodium;3-[6-[6-(5,6-dicarboxylato-1,2,4-triazin-3-yl)-2-pyridinyl]-2-pyridinyl]-1,2,4-triazine-5,6-dicarboxylate?
The IUPAC name of tetrasodium;3-[6-[6-(5,6-dicarboxylato-1,2,4-triazin-3-yl)-2-pyridinyl]-2-pyridinyl]-1,2,4-triazine-5,6-dicarboxylate (CID 135031846) is tetrasodium;3-[6-[6-(5,6-dicarboxylato-1,2,4-triazin-3-yl)-2-pyridinyl]-2-pyridinyl]-1,2,4-triazine-5,6-dicarboxylate.
What is the SMILES notation for tetrasodium;3-[6-[6-(5,6-dicarboxylato-1,2,4-triazin-3-yl)-2-pyridinyl]-2-pyridinyl]-1,2,4-triazine-5,6-dicarboxylate?
The canonical SMILES for tetrasodium;3-[6-[6-(5,6-dicarboxylato-1,2,4-triazin-3-yl)-2-pyridinyl]-2-pyridinyl]-1,2,4-triazine-5,6-dicarboxylate is O=C([O-])c1nnc(-c2cccc(-c3cccc(-c4nnc(C(=O)[O-])c(C(=O)[O-])n4)n3)n2)nc1C(=O)[O-].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of tetrasodium;3-[6-[6-(5,6-dicarboxylato-1,2,4-triazin-3-yl)-2-pyridinyl]-2-pyridinyl]-1,2,4-triazine-5,6-dicarboxylate?
The InChIKey is ZKKDMGGMVUGEHS-UHFFFAOYSA-J. The full InChI is InChI=1S/C20H10N8O8.4Na/c29-17(30)11-13(19(33)34)25-27-15(23-11)9-5-1-3-7(21-9)8-4-2-6-10(22-8)16-24-12(18(31)32)14(20(35)36)26-28-16;;;;/h1-6H,(H,29,30)(H,31,32)(H,33,34)(H,35,36);;;;/q;4*+1/p-4.
What are the key properties of tetrasodium;3-[6-[6-(5,6-dicarboxylato-1,2,4-triazin-3-yl)-2-pyridinyl]-2-pyridinyl]-1,2,4-triazine-5,6-dicarboxylate?
tetrasodium;3-[6-[6-(5,6-dicarboxylato-1,2,4-triazin-3-yl)-2-pyridinyl]-2-pyridinyl]-1,2,4-triazine-5,6-dicarboxylate has a molecular weight of 578.28 g/mol, XLogP of -16.68, 7 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tetrasodium;3-[6-[6-(5,6-dicarboxylato-1,2,4-triazin-3-yl)-2-pyridinyl]-2-pyridinyl]-1,2,4-triazine-5,6-dicarboxylate is sourced from PubChem (CID 135031846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).