2-[[6-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-5-(methylsulfamoyl)benzoic acid

C34H25N9O23S6 — CID 135982492

About 2-[[6-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-5-(methylsulfamoyl)benzoic acid

2-[[6-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-5-(methylsulfamoyl)benzoic acid (PubChem CID 135982492) has the molecular formula C34H25N9O23S6 and a molecular weight of 1120.02 g/mol. Its IUPAC name is 2-[[6-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-5-(methylsulfamoyl)benzoic acid.

Molecular Properties

• Compound Name: 2-[[6-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-5-(methylsulfamoyl)benzoic acid
• PubChem CID: 135982492
• Molecular Formula: C34H25N9O23S6
• Molecular Weight: 1120.02 g/mol
• Exact Mass: 1118.94
• IUPAC Name: 2-[[6-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-5-(methylsulfamoyl)benzoic acid
• SMILES: CNS(=O)(=O)c1ccc(/N=N/c2c(S(=O)(=O)O)cc3c(S(=O)(=O)O)c(/N=N/c4cc(S(=O)(=O)O)c5cc(SOOO)c(/N=N/c6ccc([N+](=O)[O-])cc6S(=O)(=O)O)c(O)c5c4N)ccc3c2O)c(C(=O)O)c1
• InChI: InChI=1S/C34H25N9O23S6/c1-36-68(51,52)14-3-6-19(17(9-14)34(46)47)37-42-30-26(71(59,60)61)11-16-15(31(30)44)4-7-21(33(16)72(62,63)64)39-40-22-12-24(69(53,54)55)18-10-23(67-66-65-50)29(32(45)27(18)28(22)35)41-38-20-5-2-13(43(48)49)8-25(20)70(56,57)58/h2-12,36,44-45,50H,35H2,1H3,(H,46,47)(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)/b40-39+,41-38+,42-37+
• InChIKey: TXBCTXFFGRYCQP-YTOXDCSOSA-N
• XLogP: 6.16
• TPSA: 523.42 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 26
• Rotatable Bonds: 17
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1120.02
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-5-(methylsulfamoyl)benzoic acid?

The IUPAC name of 2-[[6-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-5-(methylsulfamoyl)benzoic acid (CID 135982492) is 2-[[6-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-5-(methylsulfamoyl)benzoic acid.

What is the SMILES notation for 2-[[6-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-5-(methylsulfamoyl)benzoic acid?

The canonical SMILES for 2-[[6-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-5-(methylsulfamoyl)benzoic acid is CNS(=O)(=O)c1ccc(/N=N/c2c(S(=O)(=O)O)cc3c(S(=O)(=O)O)c(/N=N/c4cc(S(=O)(=O)O)c5cc(SOOO)c(/N=N/c6ccc([N+](=O)[O-])cc6S(=O)(=O)O)c(O)c5c4N)ccc3c2O)c(C(=O)O)c1.

What is the InChIKey of 2-[[6-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-5-(methylsulfamoyl)benzoic acid?

The InChIKey is TXBCTXFFGRYCQP-YTOXDCSOSA-N. The full InChI is InChI=1S/C34H25N9O23S6/c1-36-68(51,52)14-3-6-19(17(9-14)34(46)47)37-42-30-26(71(59,60)61)11-16-15(31(30)44)4-7-21(33(16)72(62,63)64)39-40-22-12-24(69(53,54)55)18-10-23(67-66-65-50)29(32(45)27(18)28(22)35)41-38-20-5-2-13(43(48)49)8-25(20)70(56,57)58/h2-12,36,44-45,50H,35H2,1H3,(H,46,47)(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)/b40-39+,41-38+,42-37+.

What are the key properties of 2-[[6-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-5-(methylsulfamoyl)benzoic acid?

2-[[6-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-5-(methylsulfamoyl)benzoic acid has a molecular weight of 1120.02 g/mol, XLogP of 6.16, 17 rotatable bonds, 10 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-5-(methylsulfamoyl)benzoic acid is sourced from PubChem (CID 135982492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).