disodium;5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-[2-[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid;hydride

C20H14Cl4N8Na2O6S2 — CID 173455880

About disodium;5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-[2-[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid;hydride

disodium;5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-[2-[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid;hydride (PubChem CID 173455880) has the molecular formula C20H14Cl4N8Na2O6S2 and a molecular weight of 714.31 g/mol. Its IUPAC name is disodium;5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-[2-[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid;hydride.

Molecular Properties

• Compound Name: disodium;5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-[2-[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid;hydride
• PubChem CID: 173455880
• Molecular Formula: C20H14Cl4N8Na2O6S2
• Molecular Weight: 714.31 g/mol
• Exact Mass: 711.90
• IUPAC Name: disodium;5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-[2-[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid;hydride
• SMILES: O=S(=O)(O)c1cc(Nc2nc(Cl)nc(Cl)n2)ccc1C=Cc1ccc(Nc2nc(Cl)nc(Cl)n2)cc1S(=O)(=O)O.[H-].[H-].[Na+].[Na+]
• InChI: InChI=1S/C20H12Cl4N8O6S2.2Na.2H/c21-15-27-16(22)30-19(29-15)25-11-5-3-9(13(7-11)39(33,34)35)1-2-10-4-6-12(8-14(10)40(36,37)38)26-20-31-17(23)28-18(24)32-20;;;;/h1-8H,(H,33,34,35)(H,36,37,38)(H,25,27,29,30)(H,26,28,31,32);;;;/q;2*+1;2*-1
• InChIKey: YUJGLXLCEWXGSS-UHFFFAOYSA-N
• XLogP: -0.95
• TPSA: 210.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.31
LogP ≤ 5	-0.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of disodium;5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-[2-[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid;hydride?

The IUPAC name of disodium;5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-[2-[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid;hydride (CID 173455880) is disodium;5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-[2-[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid;hydride.

What is the SMILES notation for disodium;5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-[2-[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid;hydride?

The canonical SMILES for disodium;5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-[2-[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid;hydride is O=S(=O)(O)c1cc(Nc2nc(Cl)nc(Cl)n2)ccc1C=Cc1ccc(Nc2nc(Cl)nc(Cl)n2)cc1S(=O)(=O)O.[H-].[H-].[Na+].[Na+].

What is the InChIKey of disodium;5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-[2-[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid;hydride?

The InChIKey is YUJGLXLCEWXGSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12Cl4N8O6S2.2Na.2H/c21-15-27-16(22)30-19(29-15)25-11-5-3-9(13(7-11)39(33,34)35)1-2-10-4-6-12(8-14(10)40(36,37)38)26-20-31-17(23)28-18(24)32-20;;;;/h1-8H,(H,33,34,35)(H,36,37,38)(H,25,27,29,30)(H,26,28,31,32);;;;/q;2*+1;2*-1.

What are the key properties of disodium;5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-[2-[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid;hydride?

disodium;5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-[2-[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid;hydride has a molecular weight of 714.31 g/mol, XLogP of -0.95, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-[2-[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid;hydride is sourced from PubChem (CID 173455880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).