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

C20H13Cl4N8NaO6S2+2 — CID 87355454

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

sodium;5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid;hydron (PubChem CID 87355454) has the molecular formula C20H13Cl4N8NaO6S2+2 and a molecular weight of 690.31 g/mol. Its IUPAC name is sodium;5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid;hydron.

Molecular Properties

• Compound Name: sodium;5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid;hydron
• PubChem CID: 87355454
• Molecular Formula: C20H13Cl4N8NaO6S2+2
• Molecular Weight: 690.31 g/mol
• Exact Mass: 687.90
• IUPAC Name: sodium;5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid;hydron
• SMILES: O=S(=O)(O)c1cc(Nc2nc(Cl)nc(Cl)n2)ccc1/C=C/c1ccc(Nc2nc(Cl)nc(Cl)n2)cc1S(=O)(=O)O.[H+].[Na+]
• InChI: InChI=1S/C20H12Cl4N8O6S2.Na/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;+1/p+1/b2-1+
• InChIKey: DDRXTKHUGVOHKS-TYYBGVCCSA-O
• XLogP: 1.94
• TPSA: 210.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.31
LogP ≤ 5	1.94
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 sodium;5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid;hydron?

The IUPAC name of sodium;5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid;hydron (CID 87355454) is sodium;5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid;hydron.

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

The canonical SMILES for sodium;5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid;hydron is O=S(=O)(O)c1cc(Nc2nc(Cl)nc(Cl)n2)ccc1/C=C/c1ccc(Nc2nc(Cl)nc(Cl)n2)cc1S(=O)(=O)O.[H+].[Na+].

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

The InChIKey is DDRXTKHUGVOHKS-TYYBGVCCSA-O. The full InChI is InChI=1S/C20H12Cl4N8O6S2.Na/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;+1/p+1/b2-1+;.

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

sodium;5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid;hydron has a molecular weight of 690.31 g/mol, XLogP of 1.94, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid;hydron is sourced from PubChem (CID 87355454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).