4-amino-5-hydroxy-3-[[4-[[4-[(2Z)-2-[(5E)-5-[(4-nitrophenyl)hydrazinylidene]-2,6-dioxocyclohex-3-en-1-ylidene]hydrazinyl]phenyl]sulfamoyl]phenyl]diazenyl]-6-[[2-sulfo-4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid

C42H33N11O22S6 — CID 135991185

About 4-amino-5-hydroxy-3-[[4-[[4-[(2Z)-2-[(5E)-5-[(4-nitrophenyl)hydrazinylidene]-2,6-dioxocyclohex-3-en-1-ylidene]hydrazinyl]phenyl]sulfamoyl]phenyl]diazenyl]-6-[[2-sulfo-4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid

4-amino-5-hydroxy-3-[[4-[[4-[(2Z)-2-[(5E)-5-[(4-nitrophenyl)hydrazinylidene]-2,6-dioxocyclohex-3-en-1-ylidene]hydrazinyl]phenyl]sulfamoyl]phenyl]diazenyl]-6-[[2-sulfo-4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid (PubChem CID 135991185) has the molecular formula C42H33N11O22S6 and a molecular weight of 1236.18 g/mol. Its IUPAC name is 4-amino-5-hydroxy-3-[[4-[[4-[(2Z)-2-[(5E)-5-[(4-nitrophenyl)hydrazinylidene]-2,6-dioxocyclohex-3-en-1-ylidene]hydrazinyl]phenyl]sulfamoyl]phenyl]diazenyl]-6-[[2-sulfo-4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid.

Molecular Properties

• Compound Name: 4-amino-5-hydroxy-3-[[4-[[4-[(2Z)-2-[(5E)-5-[(4-nitrophenyl)hydrazinylidene]-2,6-dioxocyclohex-3-en-1-ylidene]hydrazinyl]phenyl]sulfamoyl]phenyl]diazenyl]-6-[[2-sulfo-4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
• PubChem CID: 135991185
• Molecular Formula: C42H33N11O22S6
• Molecular Weight: 1236.18 g/mol
• Exact Mass: 1235.01
• IUPAC Name: 4-amino-5-hydroxy-3-[[4-[[4-[(2Z)-2-[(5E)-5-[(4-nitrophenyl)hydrazinylidene]-2,6-dioxocyclohex-3-en-1-ylidene]hydrazinyl]phenyl]sulfamoyl]phenyl]diazenyl]-6-[[2-sulfo-4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
• SMILES: Nc1c(/N=N/c2ccc(S(=O)(=O)Nc3ccc(N/N=c4/c(=O)cc/c(=N\Nc5ccc([N+](=O)[O-])cc5)c4=O)cc3)cc2)c(S(=O)(=O)O)cc2cc(SOOO)c(/N=N/c3ccc(S(=O)(=O)CCOSOOO)cc3S(=O)(=O)O)c(O)c12
• InChI: InChI=1S/C42H33N11O22S6/c43-37-36-22(19-33(76-74-72-59)39(42(36)56)50-47-30-14-13-29(21-34(30)80(65,66)67)78(61,62)18-17-71-77-75-73-60)20-35(81(68,69)70)40(37)51-46-25-7-11-28(12-8-25)79(63,64)52-26-3-1-23(2-4-26)45-49-38-32(54)16-15-31(41(38)55)48-44-24-5-9-27(10-6-24)53(57)58/h1-16,19-21,44-45,52,56,59-60H,17-18,43H2,(H,65,66,67)(H,68,69,70)/b48-31+,49-38-,50-47+,51-46+
• InChIKey: DQQSFIAMFAIYJX-FUMPDMBZSA-N
• XLogP: 5.82
• TPSA: 497.41 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 31
• Rotatable Bonds: 24
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1236.18
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'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'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-hydroxy-3-[[4-[[4-[(2Z)-2-[(5E)-5-[(4-nitrophenyl)hydrazinylidene]-2,6-dioxocyclohex-3-en-1-ylidene]hydrazinyl]phenyl]sulfamoyl]phenyl]diazenyl]-6-[[2-sulfo-4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid?

The IUPAC name of 4-amino-5-hydroxy-3-[[4-[[4-[(2Z)-2-[(5E)-5-[(4-nitrophenyl)hydrazinylidene]-2,6-dioxocyclohex-3-en-1-ylidene]hydrazinyl]phenyl]sulfamoyl]phenyl]diazenyl]-6-[[2-sulfo-4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid (CID 135991185) is 4-amino-5-hydroxy-3-[[4-[[4-[(2Z)-2-[(5E)-5-[(4-nitrophenyl)hydrazinylidene]-2,6-dioxocyclohex-3-en-1-ylidene]hydrazinyl]phenyl]sulfamoyl]phenyl]diazenyl]-6-[[2-sulfo-4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid.

What is the SMILES notation for 4-amino-5-hydroxy-3-[[4-[[4-[(2Z)-2-[(5E)-5-[(4-nitrophenyl)hydrazinylidene]-2,6-dioxocyclohex-3-en-1-ylidene]hydrazinyl]phenyl]sulfamoyl]phenyl]diazenyl]-6-[[2-sulfo-4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid?

The canonical SMILES for 4-amino-5-hydroxy-3-[[4-[[4-[(2Z)-2-[(5E)-5-[(4-nitrophenyl)hydrazinylidene]-2,6-dioxocyclohex-3-en-1-ylidene]hydrazinyl]phenyl]sulfamoyl]phenyl]diazenyl]-6-[[2-sulfo-4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid is Nc1c(/N=N/c2ccc(S(=O)(=O)Nc3ccc(N/N=c4/c(=O)cc/c(=N\Nc5ccc([N+](=O)[O-])cc5)c4=O)cc3)cc2)c(S(=O)(=O)O)cc2cc(SOOO)c(/N=N/c3ccc(S(=O)(=O)CCOSOOO)cc3S(=O)(=O)O)c(O)c12.

What is the InChIKey of 4-amino-5-hydroxy-3-[[4-[[4-[(2Z)-2-[(5E)-5-[(4-nitrophenyl)hydrazinylidene]-2,6-dioxocyclohex-3-en-1-ylidene]hydrazinyl]phenyl]sulfamoyl]phenyl]diazenyl]-6-[[2-sulfo-4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid?

The InChIKey is DQQSFIAMFAIYJX-FUMPDMBZSA-N. The full InChI is InChI=1S/C42H33N11O22S6/c43-37-36-22(19-33(76-74-72-59)39(42(36)56)50-47-30-14-13-29(21-34(30)80(65,66)67)78(61,62)18-17-71-77-75-73-60)20-35(81(68,69)70)40(37)51-46-25-7-11-28(12-8-25)79(63,64)52-26-3-1-23(2-4-26)45-49-38-32(54)16-15-31(41(38)55)48-44-24-5-9-27(10-6-24)53(57)58/h1-16,19-21,44-45,52,56,59-60H,17-18,43H2,(H,65,66,67)(H,68,69,70)/b48-31+,49-38-,50-47+,51-46+.

What are the key properties of 4-amino-5-hydroxy-3-[[4-[[4-[(2Z)-2-[(5E)-5-[(4-nitrophenyl)hydrazinylidene]-2,6-dioxocyclohex-3-en-1-ylidene]hydrazinyl]phenyl]sulfamoyl]phenyl]diazenyl]-6-[[2-sulfo-4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid?

4-amino-5-hydroxy-3-[[4-[[4-[(2Z)-2-[(5E)-5-[(4-nitrophenyl)hydrazinylidene]-2,6-dioxocyclohex-3-en-1-ylidene]hydrazinyl]phenyl]sulfamoyl]phenyl]diazenyl]-6-[[2-sulfo-4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid has a molecular weight of 1236.18 g/mol, XLogP of 5.82, 24 rotatable bonds, 9 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-hydroxy-3-[[4-[[4-[(2Z)-2-[(5E)-5-[(4-nitrophenyl)hydrazinylidene]-2,6-dioxocyclohex-3-en-1-ylidene]hydrazinyl]phenyl]sulfamoyl]phenyl]diazenyl]-6-[[2-sulfo-4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid is sourced from PubChem (CID 135991185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).