5-[[4-(4-aminoperoxysulfanylanilino)-6-[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[3-(diethylamino)propylamino]-6-(4-sulfamoylanilino)-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid

C46H60N16O10S4 — CID 58912148

About 5-[[4-(4-aminoperoxysulfanylanilino)-6-[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[3-(diethylamino)propylamino]-6-(4-sulfamoylanilino)-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid

5-[[4-(4-aminoperoxysulfanylanilino)-6-[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[3-(diethylamino)propylamino]-6-(4-sulfamoylanilino)-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid (PubChem CID 58912148) has the molecular formula C46H60N16O10S4 and a molecular weight of 1125.36 g/mol. Its IUPAC name is 5-[[4-(4-aminoperoxysulfanylanilino)-6-[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[3-(diethylamino)propylamino]-6-(4-sulfamoylanilino)-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 5-[[4-(4-aminoperoxysulfanylanilino)-6-[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[3-(diethylamino)propylamino]-6-(4-sulfamoylanilino)-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid
• PubChem CID: 58912148
• Molecular Formula: C46H60N16O10S4
• Molecular Weight: 1125.36 g/mol
• Exact Mass: 1124.36
• IUPAC Name: 5-[[4-(4-aminoperoxysulfanylanilino)-6-[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[3-(diethylamino)propylamino]-6-(4-sulfamoylanilino)-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid
• SMILES: CCN(CC)CCCNc1nc(Nc2ccc(S(N)(=O)=O)cc2)nc(Nc2ccc(/C=C/c3ccc(Nc4nc(NCCCN(CC)CC)nc(Nc5ccc(SOON)cc5)n4)cc3S(=O)(=O)O)c(SOOO)c2)n1
• InChI: InChI=1S/C46H60N16O10S4/c1-5-61(6-2)27-9-25-49-41-56-44(52-34-19-23-38(24-20-34)75(48,64)65)59-45(57-41)53-35-15-13-31(39(29-35)74-72-70-63)11-12-32-14-16-36(30-40(32)76(66,67)68)54-46-58-42(50-26-10-28-62(7-3)8-4)55-43(60-46)51-33-17-21-37(22-18-33)73-71-69-47/h11-24,29-30,63H,5-10,25-28,47H2,1-4H3,(H2,48,64,65)(H,66,67,68)(H3,49,52,53,56,57,59)(H3,50,51,54,55,58,60)/b12-11+
• InChIKey: LLHLCVANYDPANT-VAWYXSNFSA-N
• XLogP: 7.64
• TPSA: 353.70 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 26
• Rotatable Bonds: 32
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1125.36
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	26

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 5-[[4-(4-aminoperoxysulfanylanilino)-6-[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[3-(diethylamino)propylamino]-6-(4-sulfamoylanilino)-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid?

The IUPAC name of 5-[[4-(4-aminoperoxysulfanylanilino)-6-[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[3-(diethylamino)propylamino]-6-(4-sulfamoylanilino)-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid (CID 58912148) is 5-[[4-(4-aminoperoxysulfanylanilino)-6-[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[3-(diethylamino)propylamino]-6-(4-sulfamoylanilino)-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid.

What is the SMILES notation for 5-[[4-(4-aminoperoxysulfanylanilino)-6-[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[3-(diethylamino)propylamino]-6-(4-sulfamoylanilino)-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid?

The canonical SMILES for 5-[[4-(4-aminoperoxysulfanylanilino)-6-[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[3-(diethylamino)propylamino]-6-(4-sulfamoylanilino)-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid is CCN(CC)CCCNc1nc(Nc2ccc(S(N)(=O)=O)cc2)nc(Nc2ccc(/C=C/c3ccc(Nc4nc(NCCCN(CC)CC)nc(Nc5ccc(SOON)cc5)n4)cc3S(=O)(=O)O)c(SOOO)c2)n1.

What is the InChIKey of 5-[[4-(4-aminoperoxysulfanylanilino)-6-[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[3-(diethylamino)propylamino]-6-(4-sulfamoylanilino)-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid?

The InChIKey is LLHLCVANYDPANT-VAWYXSNFSA-N. The full InChI is InChI=1S/C46H60N16O10S4/c1-5-61(6-2)27-9-25-49-41-56-44(52-34-19-23-38(24-20-34)75(48,64)65)59-45(57-41)53-35-15-13-31(39(29-35)74-72-70-63)11-12-32-14-16-36(30-40(32)76(66,67)68)54-46-58-42(50-26-10-28-62(7-3)8-4)55-43(60-46)51-33-17-21-37(22-18-33)73-71-69-47/h11-24,29-30,63H,5-10,25-28,47H2,1-4H3,(H2,48,64,65)(H,66,67,68)(H3,49,52,53,56,57,59)(H3,50,51,54,55,58,60)/b12-11+.

What are the key properties of 5-[[4-(4-aminoperoxysulfanylanilino)-6-[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[3-(diethylamino)propylamino]-6-(4-sulfamoylanilino)-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid?

5-[[4-(4-aminoperoxysulfanylanilino)-6-[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[3-(diethylamino)propylamino]-6-(4-sulfamoylanilino)-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid has a molecular weight of 1125.36 g/mol, XLogP of 7.64, 32 rotatable bonds, 10 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-(4-aminoperoxysulfanylanilino)-6-[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[3-(diethylamino)propylamino]-6-(4-sulfamoylanilino)-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid is sourced from PubChem (CID 58912148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).