2-[[8-amino-7-[[6-[(2-carboxy-4-sulfamoylphenyl)diazenyl]-5-hydroxy-1,7-disulfonaphthalen-2-yl]diazenyl]-1-hydroxy-5-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-4-nitrobenzoic acid

C34H23N9O22S5 — CID 91038856

About 2-[[8-amino-7-[[6-[(2-carboxy-4-sulfamoylphenyl)diazenyl]-5-hydroxy-1,7-disulfonaphthalen-2-yl]diazenyl]-1-hydroxy-5-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-4-nitrobenzoic acid

2-[[8-amino-7-[[6-[(2-carboxy-4-sulfamoylphenyl)diazenyl]-5-hydroxy-1,7-disulfonaphthalen-2-yl]diazenyl]-1-hydroxy-5-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-4-nitrobenzoic acid (PubChem CID 91038856) has the molecular formula C34H23N9O22S5 and a molecular weight of 1069.93 g/mol. Its IUPAC name is 2-[[8-amino-7-[[6-[(2-carboxy-4-sulfamoylphenyl)diazenyl]-5-hydroxy-1,7-disulfonaphthalen-2-yl]diazenyl]-1-hydroxy-5-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-4-nitrobenzoic acid.

Molecular Properties

• Compound Name: 2-[[8-amino-7-[[6-[(2-carboxy-4-sulfamoylphenyl)diazenyl]-5-hydroxy-1,7-disulfonaphthalen-2-yl]diazenyl]-1-hydroxy-5-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-4-nitrobenzoic acid
• PubChem CID: 91038856
• Molecular Formula: C34H23N9O22S5
• Molecular Weight: 1069.93 g/mol
• Exact Mass: 1068.96
• IUPAC Name: 2-[[8-amino-7-[[6-[(2-carboxy-4-sulfamoylphenyl)diazenyl]-5-hydroxy-1,7-disulfonaphthalen-2-yl]diazenyl]-1-hydroxy-5-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-4-nitrobenzoic acid
• SMILES: Nc1c(/N=N/c2ccc3c(O)c(/N=N/c4ccc(S(N)(=O)=O)cc4C(=O)O)c(S(=O)(=O)O)cc3c2S(=O)(=O)O)cc(S(=O)(=O)O)c2cc(SOOO)c(/N=N/c3cc([N+](=O)[O-])ccc3C(=O)O)c(O)c12
• InChI: InChI=1S/C34H23N9O22S5/c35-27-22(11-24(68(55,56)57)18-9-23(66-65-64-52)28(31(45)26(18)27)41-39-21-7-12(43(50)51)1-3-15(21)33(46)47)40-38-20-6-4-14-16(32(20)70(61,62)63)10-25(69(58,59)60)29(30(14)44)42-37-19-5-2-13(67(36,53)54)8-17(19)34(48)49/h1-11,44-45,52H,35H2,(H,46,47)(H,48,49)(H2,36,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)/b40-38+,41-39+,42-37+
• InChIKey: YYYUSYYSLASZLE-FHHJMCGQSA-N
• XLogP: 6.35
• TPSA: 520.34 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 25
• Rotatable Bonds: 16
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1069.93
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	25

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-[[8-amino-7-[[6-[(2-carboxy-4-sulfamoylphenyl)diazenyl]-5-hydroxy-1,7-disulfonaphthalen-2-yl]diazenyl]-1-hydroxy-5-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-4-nitrobenzoic acid?

The IUPAC name of 2-[[8-amino-7-[[6-[(2-carboxy-4-sulfamoylphenyl)diazenyl]-5-hydroxy-1,7-disulfonaphthalen-2-yl]diazenyl]-1-hydroxy-5-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-4-nitrobenzoic acid (CID 91038856) is 2-[[8-amino-7-[[6-[(2-carboxy-4-sulfamoylphenyl)diazenyl]-5-hydroxy-1,7-disulfonaphthalen-2-yl]diazenyl]-1-hydroxy-5-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-4-nitrobenzoic acid.

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

The canonical SMILES for 2-[[8-amino-7-[[6-[(2-carboxy-4-sulfamoylphenyl)diazenyl]-5-hydroxy-1,7-disulfonaphthalen-2-yl]diazenyl]-1-hydroxy-5-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-4-nitrobenzoic acid is Nc1c(/N=N/c2ccc3c(O)c(/N=N/c4ccc(S(N)(=O)=O)cc4C(=O)O)c(S(=O)(=O)O)cc3c2S(=O)(=O)O)cc(S(=O)(=O)O)c2cc(SOOO)c(/N=N/c3cc([N+](=O)[O-])ccc3C(=O)O)c(O)c12.

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

The InChIKey is YYYUSYYSLASZLE-FHHJMCGQSA-N. The full InChI is InChI=1S/C34H23N9O22S5/c35-27-22(11-24(68(55,56)57)18-9-23(66-65-64-52)28(31(45)26(18)27)41-39-21-7-12(43(50)51)1-3-15(21)33(46)47)40-38-20-6-4-14-16(32(20)70(61,62)63)10-25(69(58,59)60)29(30(14)44)42-37-19-5-2-13(67(36,53)54)8-17(19)34(48)49/h1-11,44-45,52H,35H2,(H,46,47)(H,48,49)(H2,36,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)/b40-38+,41-39+,42-37+.

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

2-[[8-amino-7-[[6-[(2-carboxy-4-sulfamoylphenyl)diazenyl]-5-hydroxy-1,7-disulfonaphthalen-2-yl]diazenyl]-1-hydroxy-5-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-4-nitrobenzoic acid has a molecular weight of 1069.93 g/mol, XLogP of 6.35, 16 rotatable bonds, 10 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[8-amino-7-[[6-[(2-carboxy-4-sulfamoylphenyl)diazenyl]-5-hydroxy-1,7-disulfonaphthalen-2-yl]diazenyl]-1-hydroxy-5-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-4-nitrobenzoic acid is sourced from PubChem (CID 91038856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).