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

C36H30N10Na4O16S4 — CID 21138058

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

tetrasodium;5-[[4-(2-hydroxyethoxy)-6-(4-oxidoperoxysulfanylanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-(2-hydroxyethoxy)-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-oxidoperoxysulfanylphenyl]ethenyl]benzenesulfonate (PubChem CID 21138058) has the molecular formula C36H30N10Na4O16S4 and a molecular weight of 1078.92 g/mol. Its IUPAC name is tetrasodium;5-[[4-(2-hydroxyethoxy)-6-(4-oxidoperoxysulfanylanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-(2-hydroxyethoxy)-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-oxidoperoxysulfanylphenyl]ethenyl]benzenesulfonate.

Molecular Properties

• Compound Name: tetrasodium;5-[[4-(2-hydroxyethoxy)-6-(4-oxidoperoxysulfanylanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-(2-hydroxyethoxy)-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-oxidoperoxysulfanylphenyl]ethenyl]benzenesulfonate
• PubChem CID: 21138058
• Molecular Formula: C36H30N10Na4O16S4
• Molecular Weight: 1078.92 g/mol
• Exact Mass: 1078.03
• IUPAC Name: tetrasodium;5-[[4-(2-hydroxyethoxy)-6-(4-oxidoperoxysulfanylanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-(2-hydroxyethoxy)-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(OCCO)n5)cc4S(=O)(=O)[O-])c(SOO[O-])c3)nc(OCCO)n2)cc1.[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C36H34N10O16S4.4Na/c47-15-17-57-35-44-32(38-24-9-13-28(14-10-24)65(51,52)53)41-33(45-35)39-25-5-3-21(29(19-25)64-62-60-50)1-2-22-4-6-26(20-30(22)66(54,55)56)40-34-42-31(43-36(46-34)58-18-16-48)37-23-7-11-27(12-8-23)63-61-59-49;;;;/h1-14,19-20,47-50H,15-18H2,(H,51,52,53)(H,54,55,56)(H2,37,40,42,43,46)(H2,38,39,41,44,45);;;;/q;4*+1/p-4/b2-1+
• InChIKey: BFFJCOYJBVXSIZ-MBCFVHIPSA-J
• XLogP: -9.77
• TPSA: 381.82 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 28
• Rotatable Bonds: 24
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1078.92
LogP ≤ 5	-9.77
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	28

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-(2-hydroxyethoxy)-6-(4-oxidoperoxysulfanylanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-(2-hydroxyethoxy)-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-oxidoperoxysulfanylphenyl]ethenyl]benzenesulfonate?

The IUPAC name of tetrasodium;5-[[4-(2-hydroxyethoxy)-6-(4-oxidoperoxysulfanylanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-(2-hydroxyethoxy)-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-oxidoperoxysulfanylphenyl]ethenyl]benzenesulfonate (CID 21138058) is tetrasodium;5-[[4-(2-hydroxyethoxy)-6-(4-oxidoperoxysulfanylanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-(2-hydroxyethoxy)-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-oxidoperoxysulfanylphenyl]ethenyl]benzenesulfonate.

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

The canonical SMILES for tetrasodium;5-[[4-(2-hydroxyethoxy)-6-(4-oxidoperoxysulfanylanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-(2-hydroxyethoxy)-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(OCCO)n5)cc4S(=O)(=O)[O-])c(SOO[O-])c3)nc(OCCO)n2)cc1.[Na+].[Na+].[Na+].[Na+].

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

The InChIKey is BFFJCOYJBVXSIZ-MBCFVHIPSA-J. The full InChI is InChI=1S/C36H34N10O16S4.4Na/c47-15-17-57-35-44-32(38-24-9-13-28(14-10-24)65(51,52)53)41-33(45-35)39-25-5-3-21(29(19-25)64-62-60-50)1-2-22-4-6-26(20-30(22)66(54,55)56)40-34-42-31(43-36(46-34)58-18-16-48)37-23-7-11-27(12-8-23)63-61-59-49;;;;/h1-14,19-20,47-50H,15-18H2,(H,51,52,53)(H,54,55,56)(H2,37,40,42,43,46)(H2,38,39,41,44,45);;;;/q;4*+1/p-4/b2-1+;;;;.

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

tetrasodium;5-[[4-(2-hydroxyethoxy)-6-(4-oxidoperoxysulfanylanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-(2-hydroxyethoxy)-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-oxidoperoxysulfanylphenyl]ethenyl]benzenesulfonate has a molecular weight of 1078.92 g/mol, XLogP of -9.77, 24 rotatable bonds, 6 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for tetrasodium;5-[[4-(2-hydroxyethoxy)-6-(4-oxidoperoxysulfanylanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-(2-hydroxyethoxy)-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-oxidoperoxysulfanylphenyl]ethenyl]benzenesulfonate is sourced from PubChem (CID 21138058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).