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

C42H27N13O30S7 — CID 59264178

IUPAC4-[[4-[[6-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-2-nitro-6-sulfophenyl]diazenyl]-5-hydroxy-1-(4-sulfophenyl)pyrazole-3-carboxylic acid
SMILESNc1c(/N=N/c2ccc3c(O)c(/N=N/c4cc([N+](=O)[O-])c(/N=N/c5c(C(=O)O)nn(-c6ccc(S(=O)(=O)O)cc6)c5O)c(S(=O)(=O)O)c4)c(S(=O)(=O)O)cc3c2S(=O)(=O)O)cc(S(=O)(=O)O)c2cc(SOOO)c(/N=N/c3ccc([N+](=O)[O-])cc3S(=O)(=O)O)c(O)c12
InChIInChI=1S/C42H27N13O30S7/c43-32-24(14-27(88(69,70)71)21-12-26(86-85-84-65)34(39(57)31(21)32)49-45-22-7-3-17(54(61)62)11-28(22)89(72,73)74)47-46-23-8-6-19-20(40(23)92(81,82)83)13-30(91(78,79)80)35(38(19)56)50-44-15-9-25(55(63)64)33(29(10-15)90(75,76)77)48-51-36-37(42(59)60)52-53(41(36)58)16-1-4-18(5-2-16)87(66,67)68/h1-14,56-58,65H,43H2,(H,59,60)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)(H,81,82,83)/b47-46+,49-45+,50-44+,51-48+
InChIKeyYWFOAFPMACWQQM-RCQCCZNQSA-N
MW1418.21 g/mol
LogP7.96
Rot. Bonds21

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

4-[[4-[[6-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-2-nitro-6-sulfophenyl]diazenyl]-5-hydroxy-1-(4-sulfophenyl)pyrazole-3-carboxylic acid (PubChem CID 59264178) has the molecular formula C42H27N13O30S7 and a molecular weight of 1418.21 g/mol. Its IUPAC name is 4-[[4-[[6-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-2-nitro-6-sulfophenyl]diazenyl]-5-hydroxy-1-(4-sulfophenyl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-[[4-[[6-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-2-nitro-6-sulfophenyl]diazenyl]-5-hydroxy-1-(4-sulfophenyl)pyrazole-3-carboxylic acid
PubChem CID59264178
Molecular FormulaC42H27N13O30S7
Molecular Weight1418.21 g/mol
Exact Mass1416.90
IUPAC Name4-[[4-[[6-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-2-nitro-6-sulfophenyl]diazenyl]-5-hydroxy-1-(4-sulfophenyl)pyrazole-3-carboxylic acid
SMILESNc1c(/N=N/c2ccc3c(O)c(/N=N/c4cc([N+](=O)[O-])c(/N=N/c5c(C(=O)O)nn(-c6ccc(S(=O)(=O)O)cc6)c5O)c(S(=O)(=O)O)c4)c(S(=O)(=O)O)cc3c2S(=O)(=O)O)cc(S(=O)(=O)O)c2cc(SOOO)c(/N=N/c3ccc([N+](=O)[O-])cc3S(=O)(=O)O)c(O)c12
InChIInChI=1S/C42H27N13O30S7/c43-32-24(14-27(88(69,70)71)21-12-26(86-85-84-65)34(39(57)31(21)32)49-45-22-7-3-17(54(61)62)11-28(22)89(72,73)74)47-46-23-8-6-19-20(40(23)92(81,82)83)13-30(91(78,79)80)35(38(19)56)50-44-15-9-25(55(63)64)33(29(10-15)90(75,76)77)48-51-36-37(42(59)60)52-53(41(36)58)16-1-4-18(5-2-16)87(66,67)68/h1-14,56-58,65H,43H2,(H,59,60)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)(H,81,82,83)/b47-46+,49-45+,50-44+,51-48+
InChIKeyYWFOAFPMACWQQM-RCQCCZNQSA-N
XLogP7.96
TPSA691.90 Ų
H-Bond Donors12
H-Bond Acceptors35
Rotatable Bonds21
Heavy Atoms92
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001418.21
LogP ≤ 57.96
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1035

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-[[4-[[6-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-2-nitro-6-sulfophenyl]diazenyl]-5-hydroxy-1-(4-sulfophenyl)pyrazole-3-carboxylic acid with MolForge

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Related Compounds

4-[[4-[[6-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4,6-disulfonaphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-2,6-disulfophenyl]diazenyl]-5-hydroxy-1-(4-sulfophenyl)pyrazole-3-carboxylic acid
CID 89079885
4-[[4-[[6-[[1-amino-7-[(2-carboxy-5-nitrophenyl)diazenyl]-8-hydroxy-4-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-2-sulfophenyl]diazenyl]-1-(2-chloro-6-methyl-4-sulfophenyl)-5-hydroxypyrazole-3-carboxylic acid
CID 59264164
2-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-hydroxy-6-[[5-[[5-hydroxy-3-methyl-1-(4-sulfophenyl)pyrazol-4-yl]diazenyl]-2-methoxy-4-sulfophenyl]diazenyl]naphthalene-1,7-disulfonic acid
CID 89042029
4-[[4-[[6-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-2-carboxy-6-sulfophenyl]diazenyl]-5-hydroxy-1-(4-sulfophenyl)pyrazole-3-carboxylic acid;sulfur trioxide
CID 158270988
2-[[6-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-5-(methylsulfamoyl)benzoic acid
CID 135982492
2-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-5-hydroxy-6-[[4-[[5-hydroxy-3-phenyl-1-(4-sulfophenyl)pyrazol-4-yl]diazenyl]-3-sulfophenyl]diazenyl]naphthalene-1,7-disulfonic acid
CID 136646246
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
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
2-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-hydroxy-6-(methyldiazenyl)naphthalene-1,7-disulfonic acid;4-[[5-methyl-2-sulfo-4-(trioxidanylsulfanyl)phenyl]diazenyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid
CID 158952069
5-[[6-[[8-amino-7-[[6-[(3,5-dicarboxyphenyl)diazenyl]-5-hydroxy-1,7-disulfonaphthalen-2-yl]diazenyl]-1-hydroxy-5-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-1-hydroxy-5-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]benzene-1,3-dicarboxylic acid
CID 58982725
2-[[6-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4,6-disulfonaphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-5-nitrobenzoic acid
CID 136597510
2-[[1-amino-8-hydroxy-7-phenyldiazenyl-4-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-hydroxy-6-[[4-[(4-sulfophenyl)diazenyl]-2-(trioxidanylsulfanyl)phenyl]diazenyl]naphthalene-1,7-disulfonic acid
CID 135979748

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[6-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-2-nitro-6-sulfophenyl]diazenyl]-5-hydroxy-1-(4-sulfophenyl)pyrazole-3-carboxylic acid?
The IUPAC name of 4-[[4-[[6-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-2-nitro-6-sulfophenyl]diazenyl]-5-hydroxy-1-(4-sulfophenyl)pyrazole-3-carboxylic acid (CID 59264178) is 4-[[4-[[6-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-2-nitro-6-sulfophenyl]diazenyl]-5-hydroxy-1-(4-sulfophenyl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 4-[[4-[[6-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-2-nitro-6-sulfophenyl]diazenyl]-5-hydroxy-1-(4-sulfophenyl)pyrazole-3-carboxylic acid?
The canonical SMILES for 4-[[4-[[6-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-2-nitro-6-sulfophenyl]diazenyl]-5-hydroxy-1-(4-sulfophenyl)pyrazole-3-carboxylic acid is Nc1c(/N=N/c2ccc3c(O)c(/N=N/c4cc([N+](=O)[O-])c(/N=N/c5c(C(=O)O)nn(-c6ccc(S(=O)(=O)O)cc6)c5O)c(S(=O)(=O)O)c4)c(S(=O)(=O)O)cc3c2S(=O)(=O)O)cc(S(=O)(=O)O)c2cc(SOOO)c(/N=N/c3ccc([N+](=O)[O-])cc3S(=O)(=O)O)c(O)c12.
What is the InChIKey of 4-[[4-[[6-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-2-nitro-6-sulfophenyl]diazenyl]-5-hydroxy-1-(4-sulfophenyl)pyrazole-3-carboxylic acid?
The InChIKey is YWFOAFPMACWQQM-RCQCCZNQSA-N. The full InChI is InChI=1S/C42H27N13O30S7/c43-32-24(14-27(88(69,70)71)21-12-26(86-85-84-65)34(39(57)31(21)32)49-45-22-7-3-17(54(61)62)11-28(22)89(72,73)74)47-46-23-8-6-19-20(40(23)92(81,82)83)13-30(91(78,79)80)35(38(19)56)50-44-15-9-25(55(63)64)33(29(10-15)90(75,76)77)48-51-36-37(42(59)60)52-53(41(36)58)16-1-4-18(5-2-16)87(66,67)68/h1-14,56-58,65H,43H2,(H,59,60)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)(H,81,82,83)/b47-46+,49-45+,50-44+,51-48+.
What are the key properties of 4-[[4-[[6-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-2-nitro-6-sulfophenyl]diazenyl]-5-hydroxy-1-(4-sulfophenyl)pyrazole-3-carboxylic acid?
4-[[4-[[6-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-2-nitro-6-sulfophenyl]diazenyl]-5-hydroxy-1-(4-sulfophenyl)pyrazole-3-carboxylic acid has a molecular weight of 1418.21 g/mol, XLogP of 7.96, 21 rotatable bonds, 12 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[6-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-2-nitro-6-sulfophenyl]diazenyl]-5-hydroxy-1-(4-sulfophenyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 59264178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).