tetrasodium;5-[[4-[bis(2-hydroxyethyl)amino]-6-(4-oxidoperoxysulfanylanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-oxidoperoxysulfanylphenyl]ethenyl]benzenesulfonate

C40H40N12Na4O16S4 — CID 59408369

About tetrasodium;5-[[4-[bis(2-hydroxyethyl)amino]-6-(4-oxidoperoxysulfanylanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-oxidoperoxysulfanylphenyl]ethenyl]benzenesulfonate

tetrasodium;5-[[4-[bis(2-hydroxyethyl)amino]-6-(4-oxidoperoxysulfanylanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-oxidoperoxysulfanylphenyl]ethenyl]benzenesulfonate (PubChem CID 59408369) has the molecular formula C40H40N12Na4O16S4 and a molecular weight of 1165.06 g/mol. Its IUPAC name is tetrasodium;5-[[4-[bis(2-hydroxyethyl)amino]-6-(4-oxidoperoxysulfanylanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-oxidoperoxysulfanylphenyl]ethenyl]benzenesulfonate.

Molecular Properties

• Compound Name: tetrasodium;5-[[4-[bis(2-hydroxyethyl)amino]-6-(4-oxidoperoxysulfanylanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-oxidoperoxysulfanylphenyl]ethenyl]benzenesulfonate
• PubChem CID: 59408369
• Molecular Formula: C40H40N12Na4O16S4
• Molecular Weight: 1165.06 g/mol
• Exact Mass: 1164.12
• IUPAC Name: tetrasodium;5-[[4-[bis(2-hydroxyethyl)amino]-6-(4-oxidoperoxysulfanylanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-oxidoperoxysulfanylphenyl]ethenyl]benzenesulfonate
• SMILES: O=S(=O)([O-])c1ccc(Nc2nc(Nc3ccc(/C=C/c4ccc(Nc5nc(Nc6ccc(SOO[O-])cc6)nc(N(CCO)CCO)n5)cc4S(=O)(=O)[O-])c(SOO[O-])c3)nc(N(CCO)CCO)n2)cc1.[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C40H44N12O16S4.4Na/c53-19-15-51(16-20-54)39-48-36(42-28-9-13-32(14-10-28)71(59,60)61)45-37(49-39)43-29-5-3-25(33(23-29)70-68-66-58)1-2-26-4-6-30(24-34(26)72(62,63)64)44-38-46-35(47-40(50-38)52(17-21-55)18-22-56)41-27-7-11-31(12-8-27)69-67-65-57;;;;/h1-14,23-24,53-58H,15-22H2,(H,59,60,61)(H,62,63,64)(H2,41,44,46,47,50)(H2,42,43,45,48,49);;;;/q;4*+1/p-4/b2-1+
• InChIKey: XDFZJEFXNGXMCL-MBCFVHIPSA-J
• XLogP: -10.93
• TPSA: 410.30 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 30
• Rotatable Bonds: 28
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1165.06
LogP ≤ 5	-10.93
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tetrasodium;5-[[4-[bis(2-hydroxyethyl)amino]-6-(4-oxidoperoxysulfanylanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-oxidoperoxysulfanylphenyl]ethenyl]benzenesulfonate?

The IUPAC name of tetrasodium;5-[[4-[bis(2-hydroxyethyl)amino]-6-(4-oxidoperoxysulfanylanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-oxidoperoxysulfanylphenyl]ethenyl]benzenesulfonate (CID 59408369) is tetrasodium;5-[[4-[bis(2-hydroxyethyl)amino]-6-(4-oxidoperoxysulfanylanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-oxidoperoxysulfanylphenyl]ethenyl]benzenesulfonate.

What is the SMILES notation for tetrasodium;5-[[4-[bis(2-hydroxyethyl)amino]-6-(4-oxidoperoxysulfanylanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-oxidoperoxysulfanylphenyl]ethenyl]benzenesulfonate?

The canonical SMILES for tetrasodium;5-[[4-[bis(2-hydroxyethyl)amino]-6-(4-oxidoperoxysulfanylanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-oxidoperoxysulfanylphenyl]ethenyl]benzenesulfonate is O=S(=O)([O-])c1ccc(Nc2nc(Nc3ccc(/C=C/c4ccc(Nc5nc(Nc6ccc(SOO[O-])cc6)nc(N(CCO)CCO)n5)cc4S(=O)(=O)[O-])c(SOO[O-])c3)nc(N(CCO)CCO)n2)cc1.[Na+].[Na+].[Na+].[Na+].

What is the InChIKey of tetrasodium;5-[[4-[bis(2-hydroxyethyl)amino]-6-(4-oxidoperoxysulfanylanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-oxidoperoxysulfanylphenyl]ethenyl]benzenesulfonate?

The InChIKey is XDFZJEFXNGXMCL-MBCFVHIPSA-J. The full InChI is InChI=1S/C40H44N12O16S4.4Na/c53-19-15-51(16-20-54)39-48-36(42-28-9-13-32(14-10-28)71(59,60)61)45-37(49-39)43-29-5-3-25(33(23-29)70-68-66-58)1-2-26-4-6-30(24-34(26)72(62,63)64)44-38-46-35(47-40(50-38)52(17-21-55)18-22-56)41-27-7-11-31(12-8-27)69-67-65-57;;;;/h1-14,23-24,53-58H,15-22H2,(H,59,60,61)(H,62,63,64)(H2,41,44,46,47,50)(H2,42,43,45,48,49);;;;/q;4*+1/p-4/b2-1+;;;;.

What are the key properties of tetrasodium;5-[[4-[bis(2-hydroxyethyl)amino]-6-(4-oxidoperoxysulfanylanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-oxidoperoxysulfanylphenyl]ethenyl]benzenesulfonate?

tetrasodium;5-[[4-[bis(2-hydroxyethyl)amino]-6-(4-oxidoperoxysulfanylanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-oxidoperoxysulfanylphenyl]ethenyl]benzenesulfonate has a molecular weight of 1165.06 g/mol, XLogP of -10.93, 28 rotatable bonds, 8 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for tetrasodium;5-[[4-[bis(2-hydroxyethyl)amino]-6-(4-oxidoperoxysulfanylanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-oxidoperoxysulfanylphenyl]ethenyl]benzenesulfonate is sourced from PubChem (CID 59408369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).