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

C40H42N12O10S2-2 — CID 58890607

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

5-[[4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]-2-oxidoperoxysulfanylphenyl]ethenyl]benzenesulfonate (PubChem CID 58890607) has the molecular formula C40H42N12O10S2-2 and a molecular weight of 914.98 g/mol. Its IUPAC name is 5-[[4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]-2-oxidoperoxysulfanylphenyl]ethenyl]benzenesulfonate.

Molecular Properties

• Compound Name: 5-[[4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]-2-oxidoperoxysulfanylphenyl]ethenyl]benzenesulfonate
• PubChem CID: 58890607
• Molecular Formula: C40H42N12O10S2-2
• Molecular Weight: 914.98 g/mol
• Exact Mass: 914.26
• IUPAC Name: 5-[[4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]-2-oxidoperoxysulfanylphenyl]ethenyl]benzenesulfonate
• SMILES: O=S(=O)([O-])c1cc(Nc2nc(Nc3ccccc3)nc(N(CCO)CCO)n2)ccc1/C=C/c1ccc(Nc2nc(Nc3ccccc3)nc(N(CCO)CCO)n2)cc1SOO[O-]
• InChI: InChI=1S/C40H44N12O10S2/c53-21-17-51(18-22-54)39-47-35(41-29-7-3-1-4-8-29)45-37(49-39)43-31-15-13-27(33(25-31)63-62-61-57)11-12-28-14-16-32(26-34(28)64(58,59)60)44-38-46-36(42-30-9-5-2-6-10-30)48-40(50-38)52(19-23-55)20-24-56/h1-16,25-26,53-57H,17-24H2,(H,58,59,60)(H2,41,43,45,47,49)(H2,42,44,46,48,50)/p-2/b12-11+
• InChIKey: KISWVXSZOAFNEY-VAWYXSNFSA-L
• XLogP: 2.92
• TPSA: 311.58 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 23
• Rotatable Bonds: 24
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	914.98
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	23

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 5-[[4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]-2-oxidoperoxysulfanylphenyl]ethenyl]benzenesulfonate?

The IUPAC name of 5-[[4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]-2-oxidoperoxysulfanylphenyl]ethenyl]benzenesulfonate (CID 58890607) is 5-[[4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]-2-oxidoperoxysulfanylphenyl]ethenyl]benzenesulfonate.

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

The canonical SMILES for 5-[[4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]-2-oxidoperoxysulfanylphenyl]ethenyl]benzenesulfonate is O=S(=O)([O-])c1cc(Nc2nc(Nc3ccccc3)nc(N(CCO)CCO)n2)ccc1/C=C/c1ccc(Nc2nc(Nc3ccccc3)nc(N(CCO)CCO)n2)cc1SOO[O-].

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

The InChIKey is KISWVXSZOAFNEY-VAWYXSNFSA-L. The full InChI is InChI=1S/C40H44N12O10S2/c53-21-17-51(18-22-54)39-47-35(41-29-7-3-1-4-8-29)45-37(49-39)43-31-15-13-27(33(25-31)63-62-61-57)11-12-28-14-16-32(26-34(28)64(58,59)60)44-38-46-36(42-30-9-5-2-6-10-30)48-40(50-38)52(19-23-55)20-24-56/h1-16,25-26,53-57H,17-24H2,(H,58,59,60)(H2,41,43,45,47,49)(H2,42,44,46,48,50)/p-2/b12-11+.

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

5-[[4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]-2-oxidoperoxysulfanylphenyl]ethenyl]benzenesulfonate has a molecular weight of 914.98 g/mol, XLogP of 2.92, 24 rotatable bonds, 8 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]-2-oxidoperoxysulfanylphenyl]ethenyl]benzenesulfonate is sourced from PubChem (CID 58890607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).