2-[[6-amino-1-hydroxy-5-[[2-sulfo-4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-4-[[4-fluoro-6-(4-propylsulfonylanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid

C36H33FN10O18S6 — CID 135961689

About 2-[[6-amino-1-hydroxy-5-[[2-sulfo-4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-4-[[4-fluoro-6-(4-propylsulfonylanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid

2-[[6-amino-1-hydroxy-5-[[2-sulfo-4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-4-[[4-fluoro-6-(4-propylsulfonylanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid (PubChem CID 135961689) has the molecular formula C36H33FN10O18S6 and a molecular weight of 1105.11 g/mol. Its IUPAC name is 2-[[6-amino-1-hydroxy-5-[[2-sulfo-4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-4-[[4-fluoro-6-(4-propylsulfonylanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid.

Molecular Properties

• Compound Name: 2-[[6-amino-1-hydroxy-5-[[2-sulfo-4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-4-[[4-fluoro-6-(4-propylsulfonylanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
• PubChem CID: 135961689
• Molecular Formula: C36H33FN10O18S6
• Molecular Weight: 1105.11 g/mol
• Exact Mass: 1104.03
• IUPAC Name: 2-[[6-amino-1-hydroxy-5-[[2-sulfo-4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-4-[[4-fluoro-6-(4-propylsulfonylanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
• SMILES: CCCS(=O)(=O)c1ccc(Nc2nc(F)nc(Nc3ccc(S(=O)(=O)O)c(/N=N/c4c(SOOO)cc5c(/N=N/c6ccc(S(=O)(=O)CCOSOOO)cc6S(=O)(=O)O)c(N)ccc5c4O)c3)n2)cc1
• InChI: InChI=1S/C36H33FN10O18S6/c1-2-14-68(51,52)21-6-3-19(4-7-21)39-35-41-34(37)42-36(43-35)40-20-5-12-29(70(55,56)57)27(16-20)45-47-32-28(66-64-62-49)18-24-23(33(32)48)9-10-25(38)31(24)46-44-26-11-8-22(17-30(26)71(58,59)60)69(53,54)15-13-61-67-65-63-50/h3-12,16-18,48-50H,2,13-15,38H2,1H3,(H,55,56,57)(H,58,59,60)(H2,39,40,41,42,43)/b46-44+,47-45+
• InChIKey: OMKUCWUVOJOBGW-NFAUJPPVSA-N
• XLogP: 7.65
• TPSA: 422.05 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 28
• Rotatable Bonds: 23
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1105.11
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[6-amino-1-hydroxy-5-[[2-sulfo-4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-4-[[4-fluoro-6-(4-propylsulfonylanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?

The IUPAC name of 2-[[6-amino-1-hydroxy-5-[[2-sulfo-4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-4-[[4-fluoro-6-(4-propylsulfonylanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid (CID 135961689) is 2-[[6-amino-1-hydroxy-5-[[2-sulfo-4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-4-[[4-fluoro-6-(4-propylsulfonylanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid.

What is the SMILES notation for 2-[[6-amino-1-hydroxy-5-[[2-sulfo-4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-4-[[4-fluoro-6-(4-propylsulfonylanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?

The canonical SMILES for 2-[[6-amino-1-hydroxy-5-[[2-sulfo-4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-4-[[4-fluoro-6-(4-propylsulfonylanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid is CCCS(=O)(=O)c1ccc(Nc2nc(F)nc(Nc3ccc(S(=O)(=O)O)c(/N=N/c4c(SOOO)cc5c(/N=N/c6ccc(S(=O)(=O)CCOSOOO)cc6S(=O)(=O)O)c(N)ccc5c4O)c3)n2)cc1.

What is the InChIKey of 2-[[6-amino-1-hydroxy-5-[[2-sulfo-4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-4-[[4-fluoro-6-(4-propylsulfonylanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?

The InChIKey is OMKUCWUVOJOBGW-NFAUJPPVSA-N. The full InChI is InChI=1S/C36H33FN10O18S6/c1-2-14-68(51,52)21-6-3-19(4-7-21)39-35-41-34(37)42-36(43-35)40-20-5-12-29(70(55,56)57)27(16-20)45-47-32-28(66-64-62-49)18-24-23(33(32)48)9-10-25(38)31(24)46-44-26-11-8-22(17-30(26)71(58,59)60)69(53,54)15-13-61-67-65-63-50/h3-12,16-18,48-50H,2,13-15,38H2,1H3,(H,55,56,57)(H,58,59,60)(H2,39,40,41,42,43)/b46-44+,47-45+.

What are the key properties of 2-[[6-amino-1-hydroxy-5-[[2-sulfo-4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-4-[[4-fluoro-6-(4-propylsulfonylanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?

2-[[6-amino-1-hydroxy-5-[[2-sulfo-4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-4-[[4-fluoro-6-(4-propylsulfonylanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid has a molecular weight of 1105.11 g/mol, XLogP of 7.65, 23 rotatable bonds, 8 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-amino-1-hydroxy-5-[[2-sulfo-4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-4-[[4-fluoro-6-(4-propylsulfonylanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid is sourced from PubChem (CID 135961689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).