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

C34H22N8O23S5 — CID 91148006

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

2-[[6-[[1-amino-8-hydroxy-7-[[2-nitro-4-(trioxidanylsulfanyl)phenyl]diazenyl]-4-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]terephthalic acid (PubChem CID 91148006) has the molecular formula C34H22N8O23S5 and a molecular weight of 1070.92 g/mol. Its IUPAC name is 2-[[6-[[1-amino-8-hydroxy-7-[[2-nitro-4-(trioxidanylsulfanyl)phenyl]diazenyl]-4-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]terephthalic acid.

Molecular Properties

• Compound Name: 2-[[6-[[1-amino-8-hydroxy-7-[[2-nitro-4-(trioxidanylsulfanyl)phenyl]diazenyl]-4-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]terephthalic acid
• PubChem CID: 91148006
• Molecular Formula: C34H22N8O23S5
• Molecular Weight: 1070.92 g/mol
• Exact Mass: 1069.94
• IUPAC Name: 2-[[6-[[1-amino-8-hydroxy-7-[[2-nitro-4-(trioxidanylsulfanyl)phenyl]diazenyl]-4-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]terephthalic acid
• SMILES: Nc1c(/N=N/c2ccc3c(O)c(/N=N/c4cc(C(=O)O)ccc4C(=O)O)c(S(=O)(=O)O)cc3c2S(=O)(=O)O)cc(S(=O)(=O)O)c2cc(SOOO)c(/N=N/c3ccc(SOOO)cc3[N+](=O)[O-])c(O)c12
• InChI: InChI=1S/C34H22N8O23S5/c35-27-21(11-24(68(53,54)55)17-9-23(67-65-63-52)28(31(44)26(17)27)40-36-18-5-2-13(66-64-62-51)8-22(18)42(49)50)39-37-19-6-4-14-16(32(19)70(59,60)61)10-25(69(56,57)58)29(30(14)43)41-38-20-7-12(33(45)46)1-3-15(20)34(47)48/h1-11,43-44,51-52H,35H2,(H,45,46)(H,47,48)(H,53,54,55)(H,56,57,58)(H,59,60,61)/b39-37+,40-36+,41-38+
• InChIKey: TWJCUNNBJCBXKJ-OKGDNMJBSA-N
• XLogP: 8.13
• TPSA: 498.87 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 27
• Rotatable Bonds: 18
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1070.92
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	27

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-[[2-nitro-4-(trioxidanylsulfanyl)phenyl]diazenyl]-4-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]terephthalic acid?

The IUPAC name of 2-[[6-[[1-amino-8-hydroxy-7-[[2-nitro-4-(trioxidanylsulfanyl)phenyl]diazenyl]-4-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]terephthalic acid (CID 91148006) is 2-[[6-[[1-amino-8-hydroxy-7-[[2-nitro-4-(trioxidanylsulfanyl)phenyl]diazenyl]-4-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]terephthalic acid.

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

The canonical SMILES for 2-[[6-[[1-amino-8-hydroxy-7-[[2-nitro-4-(trioxidanylsulfanyl)phenyl]diazenyl]-4-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]terephthalic acid is Nc1c(/N=N/c2ccc3c(O)c(/N=N/c4cc(C(=O)O)ccc4C(=O)O)c(S(=O)(=O)O)cc3c2S(=O)(=O)O)cc(S(=O)(=O)O)c2cc(SOOO)c(/N=N/c3ccc(SOOO)cc3[N+](=O)[O-])c(O)c12.

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

The InChIKey is TWJCUNNBJCBXKJ-OKGDNMJBSA-N. The full InChI is InChI=1S/C34H22N8O23S5/c35-27-21(11-24(68(53,54)55)17-9-23(67-65-63-52)28(31(44)26(17)27)40-36-18-5-2-13(66-64-62-51)8-22(18)42(49)50)39-37-19-6-4-14-16(32(19)70(59,60)61)10-25(69(56,57)58)29(30(14)43)41-38-20-7-12(33(45)46)1-3-15(20)34(47)48/h1-11,43-44,51-52H,35H2,(H,45,46)(H,47,48)(H,53,54,55)(H,56,57,58)(H,59,60,61)/b39-37+,40-36+,41-38+.

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

2-[[6-[[1-amino-8-hydroxy-7-[[2-nitro-4-(trioxidanylsulfanyl)phenyl]diazenyl]-4-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]terephthalic acid has a molecular weight of 1070.92 g/mol, XLogP of 8.13, 18 rotatable bonds, 10 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[[1-amino-8-hydroxy-7-[[2-nitro-4-(trioxidanylsulfanyl)phenyl]diazenyl]-4-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]terephthalic acid is sourced from PubChem (CID 91148006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).