6-amino-4-hydroxy-5-[[4-[(4-methyl-2-sulfophenyl)sulfamoyl]phenyl]diazenyl]naphthalene-2-sulfonic acid

C23H20N4O9S3 — CID 3023377

IUPAC6-amino-4-hydroxy-5-[[4-[(4-methyl-2-sulfophenyl)sulfamoyl]phenyl]diazenyl]naphthalene-2-sulfonic acid
SMILESCc1ccc(NS(=O)(=O)c2ccc(/N=N/c3c(N)ccc4cc(S(=O)(=O)O)cc(O)c34)cc2)c(S(=O)(=O)O)c1
InChIInChI=1S/C23H20N4O9S3/c1-13-2-9-19(21(10-13)39(34,35)36)27-37(29,30)16-6-4-15(5-7-16)25-26-23-18(24)8-3-14-11-17(38(31,32)33)12-20(28)22(14)23/h2-12,27-28H,24H2,1H3,(H,31,32,33)(H,34,35,36)/b26-25+
InChIKeyVRSOZYANKNDKQO-OCEACIFDSA-N
MW592.63 g/mol
LogP4.15
Rot. Bonds7

About 6-amino-4-hydroxy-5-[[4-[(4-methyl-2-sulfophenyl)sulfamoyl]phenyl]diazenyl]naphthalene-2-sulfonic acid

6-amino-4-hydroxy-5-[[4-[(4-methyl-2-sulfophenyl)sulfamoyl]phenyl]diazenyl]naphthalene-2-sulfonic acid (PubChem CID 3023377) has the molecular formula C23H20N4O9S3 and a molecular weight of 592.63 g/mol. Its IUPAC name is 6-amino-4-hydroxy-5-[[4-[(4-methyl-2-sulfophenyl)sulfamoyl]phenyl]diazenyl]naphthalene-2-sulfonic acid.

Molecular Properties

Compound Name6-amino-4-hydroxy-5-[[4-[(4-methyl-2-sulfophenyl)sulfamoyl]phenyl]diazenyl]naphthalene-2-sulfonic acid
PubChem CID3023377
Molecular FormulaC23H20N4O9S3
Molecular Weight592.63 g/mol
Exact Mass592.04
IUPAC Name6-amino-4-hydroxy-5-[[4-[(4-methyl-2-sulfophenyl)sulfamoyl]phenyl]diazenyl]naphthalene-2-sulfonic acid
SMILESCc1ccc(NS(=O)(=O)c2ccc(/N=N/c3c(N)ccc4cc(S(=O)(=O)O)cc(O)c34)cc2)c(S(=O)(=O)O)c1
InChIInChI=1S/C23H20N4O9S3/c1-13-2-9-19(21(10-13)39(34,35)36)27-37(29,30)16-6-4-15(5-7-16)25-26-23-18(24)8-3-14-11-17(38(31,32)33)12-20(28)22(14)23/h2-12,27-28H,24H2,1H3,(H,31,32,33)(H,34,35,36)/b26-25+
InChIKeyVRSOZYANKNDKQO-OCEACIFDSA-N
XLogP4.15
TPSA225.88 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.63
LogP ≤ 54.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

CID 170853974
CID 170853974
CID 137235002
CID 137235002
CID 170846621
CID 170846621
5-[[4-[acetyl(ethyl)amino]-3-sulfophenyl]diazenyl]-6-amino-4-hydroxynaphthalene-2-sulfonic acid
CID 136917521
4-hydroxy-5-[(4-methylphenyl)sulfonylamino]naphthalene-2-sulfonic acid
CID 129188390
6-amino-5-[[5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-[(4-ethenylsulfonylphenyl)diazenyl]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 136988034
6-amino-5-[[4-[4-[(2-amino-8-hydroxynaphthalen-1-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 137194224
sodium 6-amino-5-[[3-[(2-ethylphenyl)sulfamoyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate
CID 135750084
CID 137221871
CID 137221871
CID 156592425
CID 156592425
trisodium;4,5-dihydroxy-3-[(4-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 170919803
6-amino-4-hydroxy-5-[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid
CID 135755784

Frequently Asked Questions

What is the IUPAC name of 6-amino-4-hydroxy-5-[[4-[(4-methyl-2-sulfophenyl)sulfamoyl]phenyl]diazenyl]naphthalene-2-sulfonic acid?
The IUPAC name of 6-amino-4-hydroxy-5-[[4-[(4-methyl-2-sulfophenyl)sulfamoyl]phenyl]diazenyl]naphthalene-2-sulfonic acid (CID 3023377) is 6-amino-4-hydroxy-5-[[4-[(4-methyl-2-sulfophenyl)sulfamoyl]phenyl]diazenyl]naphthalene-2-sulfonic acid.
What is the SMILES notation for 6-amino-4-hydroxy-5-[[4-[(4-methyl-2-sulfophenyl)sulfamoyl]phenyl]diazenyl]naphthalene-2-sulfonic acid?
The canonical SMILES for 6-amino-4-hydroxy-5-[[4-[(4-methyl-2-sulfophenyl)sulfamoyl]phenyl]diazenyl]naphthalene-2-sulfonic acid is Cc1ccc(NS(=O)(=O)c2ccc(/N=N/c3c(N)ccc4cc(S(=O)(=O)O)cc(O)c34)cc2)c(S(=O)(=O)O)c1.
What is the InChIKey of 6-amino-4-hydroxy-5-[[4-[(4-methyl-2-sulfophenyl)sulfamoyl]phenyl]diazenyl]naphthalene-2-sulfonic acid?
The InChIKey is VRSOZYANKNDKQO-OCEACIFDSA-N. The full InChI is InChI=1S/C23H20N4O9S3/c1-13-2-9-19(21(10-13)39(34,35)36)27-37(29,30)16-6-4-15(5-7-16)25-26-23-18(24)8-3-14-11-17(38(31,32)33)12-20(28)22(14)23/h2-12,27-28H,24H2,1H3,(H,31,32,33)(H,34,35,36)/b26-25+.
What are the key properties of 6-amino-4-hydroxy-5-[[4-[(4-methyl-2-sulfophenyl)sulfamoyl]phenyl]diazenyl]naphthalene-2-sulfonic acid?
6-amino-4-hydroxy-5-[[4-[(4-methyl-2-sulfophenyl)sulfamoyl]phenyl]diazenyl]naphthalene-2-sulfonic acid has a molecular weight of 592.63 g/mol, XLogP of 4.15, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4-hydroxy-5-[[4-[(4-methyl-2-sulfophenyl)sulfamoyl]phenyl]diazenyl]naphthalene-2-sulfonic acid is sourced from PubChem (CID 3023377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).