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

C40H52N14Na2O8S2 — CID 58912169

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

disodium;5-[[4-anilino-6-[3-(dimethylamino)propylamino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-[3-(dimethylamino)propylamino]-1,3,5-triazin-2-yl]amino]-2-oxidoperoxysulfanylphenyl]ethenyl]benzenesulfonate (PubChem CID 58912169) has the molecular formula C40H52N14Na2O8S2 and a molecular weight of 967.06 g/mol. Its IUPAC name is disodium;5-[[4-anilino-6-[3-(dimethylamino)propylamino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-[3-(dimethylamino)propylamino]-1,3,5-triazin-2-yl]amino]-2-oxidoperoxysulfanylphenyl]ethenyl]benzenesulfonate.

Molecular Properties

• Compound Name: disodium;5-[[4-anilino-6-[3-(dimethylamino)propylamino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-[3-(dimethylamino)propylamino]-1,3,5-triazin-2-yl]amino]-2-oxidoperoxysulfanylphenyl]ethenyl]benzenesulfonate
• PubChem CID: 58912169
• Molecular Formula: C40H52N14Na2O8S2
• Molecular Weight: 967.06 g/mol
• Exact Mass: 966.33
• IUPAC Name: disodium;5-[[4-anilino-6-[3-(dimethylamino)propylamino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-[3-(dimethylamino)propylamino]-1,3,5-triazin-2-yl]amino]-2-oxidoperoxysulfanylphenyl]ethenyl]benzenesulfonate
• SMILES: CN(C)CCCNc1nc(Nc2ccccc2)nc(Nc2ccc(/C=C/c3ccc(Nc4nc(NCCCN(C)C)nc(N(CCO)CCO)n4)cc3SOO[O-])c(S(=O)(=O)[O-])c2)n1.[Na+].[Na+]
• InChI: InChI=1S/C40H54N14O8S2.2Na/c1-52(2)20-8-18-41-35-46-37(43-30-10-6-5-7-11-30)49-38(47-35)45-32-17-15-29(34(27-32)64(58,59)60)13-12-28-14-16-31(26-33(28)63-62-61-57)44-39-48-36(42-19-9-21-53(3)4)50-40(51-39)54(22-24-55)23-25-56;;/h5-7,10-17,26-27,55-57H,8-9,18-25H2,1-4H3,(H,58,59,60)(H2,42,44,48,50,51)(H3,41,43,45,46,47,49);;/q;2*+1/p-2/b13-12+
• InChIKey: LGGCWFAUXNRPLF-HPAIREQNSA-L
• XLogP: -2.88
• TPSA: 286.39 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 23
• Rotatable Bonds: 27
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	967.06
LogP ≤ 5	-2.88
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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'}

Frequently Asked Questions

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

The IUPAC name of disodium;5-[[4-anilino-6-[3-(dimethylamino)propylamino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-[3-(dimethylamino)propylamino]-1,3,5-triazin-2-yl]amino]-2-oxidoperoxysulfanylphenyl]ethenyl]benzenesulfonate (CID 58912169) is disodium;5-[[4-anilino-6-[3-(dimethylamino)propylamino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-[3-(dimethylamino)propylamino]-1,3,5-triazin-2-yl]amino]-2-oxidoperoxysulfanylphenyl]ethenyl]benzenesulfonate.

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

The canonical SMILES for disodium;5-[[4-anilino-6-[3-(dimethylamino)propylamino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-[3-(dimethylamino)propylamino]-1,3,5-triazin-2-yl]amino]-2-oxidoperoxysulfanylphenyl]ethenyl]benzenesulfonate is CN(C)CCCNc1nc(Nc2ccccc2)nc(Nc2ccc(/C=C/c3ccc(Nc4nc(NCCCN(C)C)nc(N(CCO)CCO)n4)cc3SOO[O-])c(S(=O)(=O)[O-])c2)n1.[Na+].[Na+].

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

The InChIKey is LGGCWFAUXNRPLF-HPAIREQNSA-L. The full InChI is InChI=1S/C40H54N14O8S2.2Na/c1-52(2)20-8-18-41-35-46-37(43-30-10-6-5-7-11-30)49-38(47-35)45-32-17-15-29(34(27-32)64(58,59)60)13-12-28-14-16-31(26-33(28)63-62-61-57)44-39-48-36(42-19-9-21-53(3)4)50-40(51-39)54(22-24-55)23-25-56;;/h5-7,10-17,26-27,55-57H,8-9,18-25H2,1-4H3,(H,58,59,60)(H2,42,44,48,50,51)(H3,41,43,45,46,47,49);;/q;2*+1/p-2/b13-12+;;.

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

disodium;5-[[4-anilino-6-[3-(dimethylamino)propylamino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-[3-(dimethylamino)propylamino]-1,3,5-triazin-2-yl]amino]-2-oxidoperoxysulfanylphenyl]ethenyl]benzenesulfonate has a molecular weight of 967.06 g/mol, XLogP of -2.88, 27 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;5-[[4-anilino-6-[3-(dimethylamino)propylamino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-[3-(dimethylamino)propylamino]-1,3,5-triazin-2-yl]amino]-2-oxidoperoxysulfanylphenyl]ethenyl]benzenesulfonate is sourced from PubChem (CID 58912169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).