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

C46H36N12O24S7 — CID 89317396

IUPAC4-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
SMILESNc1c(/N=N/c2ccc(S(=O)(=O)Nc3ccc(/N=N/c4c(SOOO)cc5c(S(=O)(=O)O)cc(/N=N/c6ccc(S(=O)(=O)CCOS(=O)(=O)O)cc6)c(N)c5c4O)cc3)cc2)c(S(=O)(=O)O)cc2cc(SOOO)c(/N=N/c3ccc([N+](=O)[O-])cc3)c(O)c12
InChIInChI=1S/C46H36N12O24S7/c47-40-33(53-49-26-7-13-30(14-8-26)85(65,66)18-17-78-89(75,76)77)22-36(87(69,70)71)32-21-35(84-82-80-64)43(46(60)39(32)40)55-50-24-1-3-28(4-2-24)57-86(67,68)31-15-9-27(10-16-31)52-56-44-37(88(72,73)74)20-23-19-34(83-81-79-63)42(45(59)38(23)41(44)48)54-51-25-5-11-29(12-6-25)58(61)62/h1-16,19-22,57,59-60,63-64H,17-18,47-48H2,(H,69,70,71)(H,72,73,74)(H,75,76,77)/b53-49+,54-51+,55-50+,56-52+
InChIKeyYNVQOUOPINCPSM-FSMBTZNSSA-N
MW1365.32 g/mol
LogP10.88
Rot. Bonds25

About 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

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 (PubChem CID 89317396) has the molecular formula C46H36N12O24S7 and a molecular weight of 1365.32 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID89317396
Molecular FormulaC46H36N12O24S7
Molecular Weight1365.32 g/mol
Exact Mass1364.00
IUPAC Name4-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
SMILESNc1c(/N=N/c2ccc(S(=O)(=O)Nc3ccc(/N=N/c4c(SOOO)cc5c(S(=O)(=O)O)cc(/N=N/c6ccc(S(=O)(=O)CCOS(=O)(=O)O)cc6)c(N)c5c4O)cc3)cc2)c(S(=O)(=O)O)cc2cc(SOOO)c(/N=N/c3ccc([N+](=O)[O-])cc3)c(O)c12
InChIInChI=1S/C46H36N12O24S7/c47-40-33(53-49-26-7-13-30(14-8-26)85(65,66)18-17-78-89(75,76)77)22-36(87(69,70)71)32-21-35(84-82-80-64)43(46(60)39(32)40)55-50-24-1-3-28(4-2-24)57-86(67,68)31-15-9-27(10-16-31)52-56-44-37(88(72,73)74)20-23-19-34(83-81-79-63)42(45(59)38(23)41(44)48)54-51-25-5-11-29(12-6-25)58(61)62/h1-16,19-22,57,59-60,63-64H,17-18,47-48H2,(H,69,70,71)(H,72,73,74)(H,75,76,77)/b53-49+,54-51+,55-50+,56-52+
InChIKeyYNVQOUOPINCPSM-FSMBTZNSSA-N
XLogP10.88
TPSA564.55 Ų
H-Bond Donors10
H-Bond Acceptors33
Rotatable Bonds25
Heavy Atoms89
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001365.32
LogP ≤ 510.88
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1033

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'}

Analyze 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 with MolForge

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Related Compounds

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
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-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-6-[(2,5-dimethoxy-4-methylphenyl)diazenyl]-5-hydroxy-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
CID 135978947
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
4-amino-5-hydroxy-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
CID 135984618
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
2-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-hydroxynaphthalene-1,7-disulfonic acid
CID 135982506
5-amino-3-[(4,5-difluoro-2-sulfophenyl)diazenyl]-4-hydroxy-6-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid
CID 143998711
ACID BLACK 41 (C.I. 20480)
CID 137228286

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Nc1c(/N=N/c2ccc(S(=O)(=O)Nc3ccc(/N=N/c4c(SOOO)cc5c(S(=O)(=O)O)cc(/N=N/c6ccc(S(=O)(=O)CCOS(=O)(=O)O)cc6)c(N)c5c4O)cc3)cc2)c(S(=O)(=O)O)cc2cc(SOOO)c(/N=N/c3ccc([N+](=O)[O-])cc3)c(O)c12.
What is the InChIKey of 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?
The InChIKey is YNVQOUOPINCPSM-FSMBTZNSSA-N. The full InChI is InChI=1S/C46H36N12O24S7/c47-40-33(53-49-26-7-13-30(14-8-26)85(65,66)18-17-78-89(75,76)77)22-36(87(69,70)71)32-21-35(84-82-80-64)43(46(60)39(32)40)55-50-24-1-3-28(4-2-24)57-86(67,68)31-15-9-27(10-16-31)52-56-44-37(88(72,73)74)20-23-19-34(83-81-79-63)42(45(59)38(23)41(44)48)54-51-25-5-11-29(12-6-25)58(61)62/h1-16,19-22,57,59-60,63-64H,17-18,47-48H2,(H,69,70,71)(H,72,73,74)(H,75,76,77)/b53-49+,54-51+,55-50+,56-52+.
What are the key properties of 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?
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 has a molecular weight of 1365.32 g/mol, XLogP of 10.88, 25 rotatable bonds, 10 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 89317396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).