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

C34H35N11Na4O16S4 — CID 58683306

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

tetrasodium;2-[2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-oxidoperoxysulfanyl-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-5-[[4-[bis(2-hydroxyethyl)amino]-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonate (PubChem CID 58683306) has the molecular formula C34H35N11Na4O16S4 and a molecular weight of 1073.94 g/mol. Its IUPAC name is tetrasodium;2-[2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-oxidoperoxysulfanyl-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-5-[[4-[bis(2-hydroxyethyl)amino]-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonate.

Molecular Properties

• Compound Name: tetrasodium;2-[2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-oxidoperoxysulfanyl-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-5-[[4-[bis(2-hydroxyethyl)amino]-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonate
• PubChem CID: 58683306
• Molecular Formula: C34H35N11Na4O16S4
• Molecular Weight: 1073.94 g/mol
• Exact Mass: 1073.07
• IUPAC Name: tetrasodium;2-[2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-oxidoperoxysulfanyl-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-5-[[4-[bis(2-hydroxyethyl)amino]-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonate
• SMILES: O=S(=O)([O-])c1ccc(Nc2nc(Nc3ccc(C=Cc4ccc(Nc5nc(SOO[O-])nc(N(CCO)CCO)n5)cc4S(=O)(=O)[O-])c(S(=O)(=O)[O-])c3)nc(N(CCO)CCO)n2)cc1.[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C34H39N11O16S4.4Na/c46-15-11-44(12-16-47)32-39-29(35-23-7-9-26(10-8-23)63(51,52)53)38-30(40-32)36-24-5-3-21(27(19-24)64(54,55)56)1-2-22-4-6-25(20-28(22)65(57,58)59)37-31-41-33(45(13-17-48)14-18-49)43-34(42-31)62-61-60-50;;;;/h1-10,19-20,46-50H,11-18H2,(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,37,41,42,43)(H2,35,36,38,39,40);;;;/q;4*+1/p-4
• InChIKey: RBKGNXVMVILXDY-UHFFFAOYSA-J
• XLogP: -13.00
• TPSA: 413.95 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 28
• Rotatable Bonds: 24
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1073.94
LogP ≤ 5	-13.00
H-Bond Donors ≤ 5	7
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;2-[2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-oxidoperoxysulfanyl-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-5-[[4-[bis(2-hydroxyethyl)amino]-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonate?

The IUPAC name of tetrasodium;2-[2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-oxidoperoxysulfanyl-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-5-[[4-[bis(2-hydroxyethyl)amino]-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonate (CID 58683306) is tetrasodium;2-[2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-oxidoperoxysulfanyl-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-5-[[4-[bis(2-hydroxyethyl)amino]-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonate.

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

The canonical SMILES for tetrasodium;2-[2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-oxidoperoxysulfanyl-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-5-[[4-[bis(2-hydroxyethyl)amino]-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonate is O=S(=O)([O-])c1ccc(Nc2nc(Nc3ccc(C=Cc4ccc(Nc5nc(SOO[O-])nc(N(CCO)CCO)n5)cc4S(=O)(=O)[O-])c(S(=O)(=O)[O-])c3)nc(N(CCO)CCO)n2)cc1.[Na+].[Na+].[Na+].[Na+].

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

The InChIKey is RBKGNXVMVILXDY-UHFFFAOYSA-J. The full InChI is InChI=1S/C34H39N11O16S4.4Na/c46-15-11-44(12-16-47)32-39-29(35-23-7-9-26(10-8-23)63(51,52)53)38-30(40-32)36-24-5-3-21(27(19-24)64(54,55)56)1-2-22-4-6-25(20-28(22)65(57,58)59)37-31-41-33(45(13-17-48)14-18-49)43-34(42-31)62-61-60-50;;;;/h1-10,19-20,46-50H,11-18H2,(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,37,41,42,43)(H2,35,36,38,39,40);;;;/q;4*+1/p-4.

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

tetrasodium;2-[2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-oxidoperoxysulfanyl-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-5-[[4-[bis(2-hydroxyethyl)amino]-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonate has a molecular weight of 1073.94 g/mol, XLogP of -13.00, 24 rotatable bonds, 7 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for tetrasodium;2-[2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-oxidoperoxysulfanyl-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-5-[[4-[bis(2-hydroxyethyl)amino]-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonate is sourced from PubChem (CID 58683306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).