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

C42H33N11O19S5 — CID 136660482

IUPAC4-amino-5-hydroxy-3-[[4-[[4-[2-[5-[(4-nitrophenyl)hydrazinylidene]-2,6-dioxocyclohex-3-en-1-ylidene]hydrazinyl]phenyl]sulfamoyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)-6-[[4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]naphthalene-2-sulfonic acid
SMILESNc1c(/N=N/c2ccc(S(=O)(=O)Nc3ccc(NN=c4c(=O)ccc(=NNc5ccc([N+](=O)[O-])cc5)c4=O)cc3)cc2)c(S(=O)(=O)O)cc2cc(SOOO)c(/N=N/c3ccc(S(=O)(=O)CCOSOOO)cc3)c(O)c12
InChIInChI=1S/C42H33N11O19S5/c43-37-36-23(21-34(73-71-69-59)39(42(36)56)50-46-26-7-13-30(14-8-26)75(61,62)20-19-68-74-72-70-60)22-35(77(65,66)67)40(37)51-47-27-9-15-31(16-10-27)76(63,64)52-28-3-1-24(2-4-28)45-49-38-33(54)18-17-32(41(38)55)48-44-25-5-11-29(12-6-25)53(57)58/h1-18,21-22,44-45,52,56,59-60H,19-20,43H2,(H,65,66,67)/b48-32?,49-38?,50-46+,51-47+
InChIKeyIKBRHQWRGSQIOA-GTKBCVBRSA-N
MW1156.12 g/mol
LogP6.57
Rot. Bonds23

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

4-amino-5-hydroxy-3-[[4-[[4-[2-[5-[(4-nitrophenyl)hydrazinylidene]-2,6-dioxocyclohex-3-en-1-ylidene]hydrazinyl]phenyl]sulfamoyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)-6-[[4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]naphthalene-2-sulfonic acid (PubChem CID 136660482) has the molecular formula C42H33N11O19S5 and a molecular weight of 1156.12 g/mol. Its IUPAC name is 4-amino-5-hydroxy-3-[[4-[[4-[2-[5-[(4-nitrophenyl)hydrazinylidene]-2,6-dioxocyclohex-3-en-1-ylidene]hydrazinyl]phenyl]sulfamoyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)-6-[[4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]naphthalene-2-sulfonic acid.

Molecular Properties

Compound Name4-amino-5-hydroxy-3-[[4-[[4-[2-[5-[(4-nitrophenyl)hydrazinylidene]-2,6-dioxocyclohex-3-en-1-ylidene]hydrazinyl]phenyl]sulfamoyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)-6-[[4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]naphthalene-2-sulfonic acid
PubChem CID136660482
Molecular FormulaC42H33N11O19S5
Molecular Weight1156.12 g/mol
Exact Mass1155.06
IUPAC Name4-amino-5-hydroxy-3-[[4-[[4-[2-[5-[(4-nitrophenyl)hydrazinylidene]-2,6-dioxocyclohex-3-en-1-ylidene]hydrazinyl]phenyl]sulfamoyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)-6-[[4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]naphthalene-2-sulfonic acid
SMILESNc1c(/N=N/c2ccc(S(=O)(=O)Nc3ccc(NN=c4c(=O)ccc(=NNc5ccc([N+](=O)[O-])cc5)c4=O)cc3)cc2)c(S(=O)(=O)O)cc2cc(SOOO)c(/N=N/c3ccc(S(=O)(=O)CCOSOOO)cc3)c(O)c12
InChIInChI=1S/C42H33N11O19S5/c43-37-36-23(21-34(73-71-69-59)39(42(36)56)50-46-26-7-13-30(14-8-26)75(61,62)20-19-68-74-72-70-60)22-35(77(65,66)67)40(37)51-47-27-9-15-31(16-10-27)76(63,64)52-28-3-1-24(2-4-28)45-49-38-33(54)18-17-32(41(38)55)48-44-25-5-11-29(12-6-25)53(57)58/h1-18,21-22,44-45,52,56,59-60H,19-20,43H2,(H,65,66,67)/b48-32?,49-38?,50-46+,51-47+
InChIKeyIKBRHQWRGSQIOA-GTKBCVBRSA-N
XLogP6.57
TPSA443.04 Ų
H-Bond Donors8
H-Bond Acceptors29
Rotatable Bonds23
Heavy Atoms77
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001156.12
LogP ≤ 56.57
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1029

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'}

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Related Compounds

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
5-amino-4-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 135991141
5-amino-4-hydroxy-3-[[4-[[4-[2-[5-[(4-nitrophenyl)hydrazinylidene]-2,6-dioxocyclohex-3-en-1-ylidene]hydrazinyl]phenyl]sulfonylamino]phenyl]diazenyl]-6-[[2-sulfo-4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
CID 136510751
4-amino-3-[[4-[[4-[[8-amino-1-hydroxy-5-sulfo-7-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]phenyl]sulfamoyl]phenyl]diazenyl]-5-hydroxy-6-[(4-nitrophenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
CID 89317396
4-amino-3-[[4-[[4-[(2,4-diamino-5-nitrophenyl)diazenyl]phenyl]sulfamoyl]phenyl]diazenyl]-5-hydroxy-6-[[2-sulfo-4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
CID 91031884
4-amino-6-[(2-chloro-4-nitrophenyl)diazenyl]-5-hydroxy-3-[[4-[2-[methyl(2-sulfoethyl)amino]ethylsulfonyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
CID 135587762
5-amino-3-[[4-[[4-[(2,4-diamino-5-sulfophenyl)diazenyl]phenyl]sulfamoyl]phenyl]diazenyl]-4-hydroxy-6-[[2-sulfo-4-[2-(trioxidanylsulfinyl)ethylsulfonyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
CID 135991155
ACID BLACK 41 (C.I. 20480)
CID 137228286
potassium;sodium;5-amino-3-[[4-[[4-[(2,4-diaminophenyl)diazenyl]phenyl]sulfamoyl]phenyl]diazenyl]-4-hydroxy-6-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonate
CID 135853860
4-amino-6-[(2,5-dimethoxy-4-methylphenyl)diazenyl]-5-hydroxy-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
CID 135978947
5-amino-4-hydroxy-3,6-bis[(4-methylsulfonylphenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;ethane
CID 136511089
4-amino-5-hydroxy-3-[(4-nitrophenyl)diazenyl]-6-phenyldiazenyl-7-sulfonaphthalene-2-sulfonate
CID 135465269

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-hydroxy-3-[[4-[[4-[2-[5-[(4-nitrophenyl)hydrazinylidene]-2,6-dioxocyclohex-3-en-1-ylidene]hydrazinyl]phenyl]sulfamoyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)-6-[[4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]naphthalene-2-sulfonic acid?
The IUPAC name of 4-amino-5-hydroxy-3-[[4-[[4-[2-[5-[(4-nitrophenyl)hydrazinylidene]-2,6-dioxocyclohex-3-en-1-ylidene]hydrazinyl]phenyl]sulfamoyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)-6-[[4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]naphthalene-2-sulfonic acid (CID 136660482) is 4-amino-5-hydroxy-3-[[4-[[4-[2-[5-[(4-nitrophenyl)hydrazinylidene]-2,6-dioxocyclohex-3-en-1-ylidene]hydrazinyl]phenyl]sulfamoyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)-6-[[4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]naphthalene-2-sulfonic acid.
What is the SMILES notation for 4-amino-5-hydroxy-3-[[4-[[4-[2-[5-[(4-nitrophenyl)hydrazinylidene]-2,6-dioxocyclohex-3-en-1-ylidene]hydrazinyl]phenyl]sulfamoyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)-6-[[4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]naphthalene-2-sulfonic acid?
The canonical SMILES for 4-amino-5-hydroxy-3-[[4-[[4-[2-[5-[(4-nitrophenyl)hydrazinylidene]-2,6-dioxocyclohex-3-en-1-ylidene]hydrazinyl]phenyl]sulfamoyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)-6-[[4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]naphthalene-2-sulfonic acid is Nc1c(/N=N/c2ccc(S(=O)(=O)Nc3ccc(NN=c4c(=O)ccc(=NNc5ccc([N+](=O)[O-])cc5)c4=O)cc3)cc2)c(S(=O)(=O)O)cc2cc(SOOO)c(/N=N/c3ccc(S(=O)(=O)CCOSOOO)cc3)c(O)c12.
What is the InChIKey of 4-amino-5-hydroxy-3-[[4-[[4-[2-[5-[(4-nitrophenyl)hydrazinylidene]-2,6-dioxocyclohex-3-en-1-ylidene]hydrazinyl]phenyl]sulfamoyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)-6-[[4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]naphthalene-2-sulfonic acid?
The InChIKey is IKBRHQWRGSQIOA-GTKBCVBRSA-N. The full InChI is InChI=1S/C42H33N11O19S5/c43-37-36-23(21-34(73-71-69-59)39(42(36)56)50-46-26-7-13-30(14-8-26)75(61,62)20-19-68-74-72-70-60)22-35(77(65,66)67)40(37)51-47-27-9-15-31(16-10-27)76(63,64)52-28-3-1-24(2-4-28)45-49-38-33(54)18-17-32(41(38)55)48-44-25-5-11-29(12-6-25)53(57)58/h1-18,21-22,44-45,52,56,59-60H,19-20,43H2,(H,65,66,67)/b48-32?,49-38?,50-46+,51-47+.
What are the key properties of 4-amino-5-hydroxy-3-[[4-[[4-[2-[5-[(4-nitrophenyl)hydrazinylidene]-2,6-dioxocyclohex-3-en-1-ylidene]hydrazinyl]phenyl]sulfamoyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)-6-[[4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]naphthalene-2-sulfonic acid?
4-amino-5-hydroxy-3-[[4-[[4-[2-[5-[(4-nitrophenyl)hydrazinylidene]-2,6-dioxocyclohex-3-en-1-ylidene]hydrazinyl]phenyl]sulfamoyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)-6-[[4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]naphthalene-2-sulfonic acid has a molecular weight of 1156.12 g/mol, XLogP of 6.57, 23 rotatable bonds, 8 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-hydroxy-3-[[4-[[4-[2-[5-[(4-nitrophenyl)hydrazinylidene]-2,6-dioxocyclohex-3-en-1-ylidene]hydrazinyl]phenyl]sulfamoyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)-6-[[4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]naphthalene-2-sulfonic acid is sourced from PubChem (CID 136660482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).