2-[[6-[[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]-1-hydroxy-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-aminoperoxysulfanylbenzoic acid

C44H31N11O26S7 — CID 58982746

IUPAC2-[[6-[[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]-1-hydroxy-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-aminoperoxysulfanylbenzoic acid
SMILESNOOSc1ccc(/N=N/c2c(SOOO)cc3cc(/N=N/c4c(SOOO)cc5c(S(=O)(=O)O)cc(/N=N/c6ccc7c(O)c(/N=N/c8ccc(S(N)(=O)=O)cc8C(=O)O)c(S(=O)(=O)O)cc7c6S(=O)(=O)O)c(N)c5c4O)ccc3c2O)c(C(=O)O)c1
InChIInChI=1S/C44H31N11O26S7/c45-35-29(52-51-28-8-5-21-22(42(28)88(73,74)75)14-33(87(70,71)72)38(40(21)57)55-50-27-7-3-19(85(47,65)66)12-24(27)44(61)62)15-32(86(67,68)69)25-13-31(84-81-78-64)37(41(58)34(25)35)53-48-17-1-4-20-16(9-17)10-30(83-80-77-63)36(39(20)56)54-49-26-6-2-18(82-79-76-46)11-23(26)43(59)60/h1-15,56-58,63-64H,45-46H2,(H,59,60)(H,61,62)(H2,47,65,66)(H,67,68,69)(H,70,71,72)(H,73,74,75)/b52-51+,53-48+,54-49+,55-50+
InChIKeyRMPJRKWKPBCRDU-HVFFFQGNSA-N
MW1354.25 g/mol
LogP9.98
Rot. Bonds23

About 2-[[6-[[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]-1-hydroxy-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-aminoperoxysulfanylbenzoic acid

2-[[6-[[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]-1-hydroxy-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-aminoperoxysulfanylbenzoic acid (PubChem CID 58982746) has the molecular formula C44H31N11O26S7 and a molecular weight of 1354.25 g/mol. Its IUPAC name is 2-[[6-[[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]-1-hydroxy-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-aminoperoxysulfanylbenzoic acid.

Molecular Properties

Compound Name2-[[6-[[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]-1-hydroxy-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-aminoperoxysulfanylbenzoic acid
PubChem CID58982746
Molecular FormulaC44H31N11O26S7
Molecular Weight1354.25 g/mol
Exact Mass1352.95
IUPAC Name2-[[6-[[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]-1-hydroxy-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-aminoperoxysulfanylbenzoic acid
SMILESNOOSc1ccc(/N=N/c2c(SOOO)cc3cc(/N=N/c4c(SOOO)cc5c(S(=O)(=O)O)cc(/N=N/c6ccc7c(O)c(/N=N/c8ccc(S(N)(=O)=O)cc8C(=O)O)c(S(=O)(=O)O)cc7c6S(=O)(=O)O)c(N)c5c4O)ccc3c2O)c(C(=O)O)c1
InChIInChI=1S/C44H31N11O26S7/c45-35-29(52-51-28-8-5-21-22(42(28)88(73,74)75)14-33(87(70,71)72)38(40(21)57)55-50-27-7-3-19(85(47,65)66)12-24(27)44(61)62)15-32(86(67,68)69)25-13-31(84-81-78-64)37(41(58)34(25)35)53-48-17-1-4-20-16(9-17)10-30(83-80-77-63)36(39(20)56)54-49-26-6-2-18(82-79-76-46)11-23(26)43(59)60/h1-15,56-58,63-64H,45-46H2,(H,59,60)(H,61,62)(H2,47,65,66)(H,67,68,69)(H,70,71,72)(H,73,74,75)/b52-51+,53-48+,54-49+,55-50+
InChIKeyRMPJRKWKPBCRDU-HVFFFQGNSA-N
XLogP9.98
TPSA605.32 Ų
H-Bond Donors13
H-Bond Acceptors34
Rotatable Bonds23
Heavy Atoms88
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001354.25
LogP ≤ 59.98
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1034

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 2-[[6-[[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]-1-hydroxy-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-aminoperoxysulfanylbenzoic acid with MolForge

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Related Compounds

2-[[6-[[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]-1-hydroxy-5-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-aminoperoxysulfanylbenzoic acid
CID 58982741
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-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
2-[[1-amino-8-hydroxy-7-phenyldiazenyl-4-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-hydroxy-6-phenyldiazenylnaphthalene-1,7-disulfonic acid
CID 135982484
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-[[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
2-[[8-amino-7-[[7-[(2-carboxyphenyl)diazenyl]-8-hydroxy-6-sulfonaphthalen-2-yl]diazenyl]-1-hydroxy-5-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]benzoic acid
CID 135855035
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
5-[[6-[[1-amino-7-[[6-[(3,5-dicarboxyphenyl)diazenyl]-5-hydroxy-1,7-disulfonaphthalen-2-yl]diazenyl]-8-hydroxy-4,6-disulfonaphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]benzene-1,3-dicarboxylic acid
CID 136621109
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
4-amino-5-hydroxy-3,6-bis[[5-hydroxy-6-[(4-methylsulfonylphenyl)diazenyl]-1,7-disulfonaphthalen-2-yl]diazenyl]naphthalene-1,7-disulfonic acid
CID 136621098
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

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[[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]-1-hydroxy-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-aminoperoxysulfanylbenzoic acid?
The IUPAC name of 2-[[6-[[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]-1-hydroxy-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-aminoperoxysulfanylbenzoic acid (CID 58982746) is 2-[[6-[[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]-1-hydroxy-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-aminoperoxysulfanylbenzoic acid.
What is the SMILES notation for 2-[[6-[[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]-1-hydroxy-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-aminoperoxysulfanylbenzoic acid?
The canonical SMILES for 2-[[6-[[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]-1-hydroxy-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-aminoperoxysulfanylbenzoic acid is NOOSc1ccc(/N=N/c2c(SOOO)cc3cc(/N=N/c4c(SOOO)cc5c(S(=O)(=O)O)cc(/N=N/c6ccc7c(O)c(/N=N/c8ccc(S(N)(=O)=O)cc8C(=O)O)c(S(=O)(=O)O)cc7c6S(=O)(=O)O)c(N)c5c4O)ccc3c2O)c(C(=O)O)c1.
What is the InChIKey of 2-[[6-[[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]-1-hydroxy-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-aminoperoxysulfanylbenzoic acid?
The InChIKey is RMPJRKWKPBCRDU-HVFFFQGNSA-N. The full InChI is InChI=1S/C44H31N11O26S7/c45-35-29(52-51-28-8-5-21-22(42(28)88(73,74)75)14-33(87(70,71)72)38(40(21)57)55-50-27-7-3-19(85(47,65)66)12-24(27)44(61)62)15-32(86(67,68)69)25-13-31(84-81-78-64)37(41(58)34(25)35)53-48-17-1-4-20-16(9-17)10-30(83-80-77-63)36(39(20)56)54-49-26-6-2-18(82-79-76-46)11-23(26)43(59)60/h1-15,56-58,63-64H,45-46H2,(H,59,60)(H,61,62)(H2,47,65,66)(H,67,68,69)(H,70,71,72)(H,73,74,75)/b52-51+,53-48+,54-49+,55-50+.
What are the key properties of 2-[[6-[[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]-1-hydroxy-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-aminoperoxysulfanylbenzoic acid?
2-[[6-[[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]-1-hydroxy-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-aminoperoxysulfanylbenzoic acid has a molecular weight of 1354.25 g/mol, XLogP of 9.98, 23 rotatable bonds, 13 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[[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]-1-hydroxy-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-aminoperoxysulfanylbenzoic acid is sourced from PubChem (CID 58982746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).