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

C44H31N11O29S8 — CID 58982741

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-5-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-aminoperoxysulfanylbenzoic acid
SMILESNOOSc1ccc(/N=N/c2c(SOOO)cc3c(S(=O)(=O)O)c(/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/C44H31N11O29S8/c45-34-28(52-50-26-7-4-18-20(42(26)92(76,77)78)13-32(90(70,71)72)37(39(18)57)55-49-25-6-2-16(88(47,65)66)10-22(25)44(61)62)14-31(89(67,68)69)23-12-30(87-84-81-64)36(40(58)33(23)34)54-51-27-8-3-17-19(41(27)91(73,74)75)11-29(86-83-80-63)35(38(17)56)53-48-24-5-1-15(85-82-79-46)9-21(24)43(59)60/h1-14,56-58,63-64H,45-46H2,(H,59,60)(H,61,62)(H2,47,65,66)(H,67,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78)/b52-50+,53-48+,54-51+,55-49+
InChIKeyWEJQKEFEMBBWCB-RDNWGPLFSA-N
MW1434.32 g/mol
LogP9.22
Rot. Bonds24

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-5-sulfo-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-5-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-aminoperoxysulfanylbenzoic acid (PubChem CID 58982741) has the molecular formula C44H31N11O29S8 and a molecular weight of 1434.32 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-5-sulfo-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-5-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-aminoperoxysulfanylbenzoic acid
PubChem CID58982741
Molecular FormulaC44H31N11O29S8
Molecular Weight1434.32 g/mol
Exact Mass1432.91
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-5-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-aminoperoxysulfanylbenzoic acid
SMILESNOOSc1ccc(/N=N/c2c(SOOO)cc3c(S(=O)(=O)O)c(/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/C44H31N11O29S8/c45-34-28(52-50-26-7-4-18-20(42(26)92(76,77)78)13-32(90(70,71)72)37(39(18)57)55-49-25-6-2-16(88(47,65)66)10-22(25)44(61)62)14-31(89(67,68)69)23-12-30(87-84-81-64)36(40(58)33(23)34)54-51-27-8-3-17-19(41(27)91(73,74)75)11-29(86-83-80-63)35(38(17)56)53-48-24-5-1-15(85-82-79-46)9-21(24)43(59)60/h1-14,56-58,63-64H,45-46H2,(H,59,60)(H,61,62)(H2,47,65,66)(H,67,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78)/b52-50+,53-48+,54-51+,55-49+
InChIKeyWEJQKEFEMBBWCB-RDNWGPLFSA-N
XLogP9.22
TPSA659.69 Ų
H-Bond Donors14
H-Bond Acceptors36
Rotatable Bonds24
Heavy Atoms92
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001434.32
LogP ≤ 59.22
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1036

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-5-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-aminoperoxysulfanylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-aminoperoxysulfanylbenzoic acid
CID 58982746
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-phenyldiazenylnaphthalene-1,7-disulfonic acid
CID 135982484
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-[[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
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-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-5-(methylsulfamoyl)benzoic acid
CID 135982492
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-[[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-[[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
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-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

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-5-sulfo-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-5-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-aminoperoxysulfanylbenzoic acid (CID 58982741) 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-5-sulfo-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-5-sulfo-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-5-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-aminoperoxysulfanylbenzoic acid is NOOSc1ccc(/N=N/c2c(SOOO)cc3c(S(=O)(=O)O)c(/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-5-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-aminoperoxysulfanylbenzoic acid?
The InChIKey is WEJQKEFEMBBWCB-RDNWGPLFSA-N. The full InChI is InChI=1S/C44H31N11O29S8/c45-34-28(52-50-26-7-4-18-20(42(26)92(76,77)78)13-32(90(70,71)72)37(39(18)57)55-49-25-6-2-16(88(47,65)66)10-22(25)44(61)62)14-31(89(67,68)69)23-12-30(87-84-81-64)36(40(58)33(23)34)54-51-27-8-3-17-19(41(27)91(73,74)75)11-29(86-83-80-63)35(38(17)56)53-48-24-5-1-15(85-82-79-46)9-21(24)43(59)60/h1-14,56-58,63-64H,45-46H2,(H,59,60)(H,61,62)(H2,47,65,66)(H,67,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78)/b52-50+,53-48+,54-51+,55-49+.
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-5-sulfo-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-5-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-aminoperoxysulfanylbenzoic acid has a molecular weight of 1434.32 g/mol, XLogP of 9.22, 24 rotatable bonds, 14 hydrogen bond donors, and 36 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-5-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-aminoperoxysulfanylbenzoic acid is sourced from PubChem (CID 58982741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).