2-[(8-amino-1-hydroxy-3,5-dimethylnaphthalen-2-yl)diazenyl]-6-methylnaphthalene-1-sulfonic acid

C23H21N3O4S — CID 135714446

IUPAC2-[(8-amino-1-hydroxy-3,5-dimethylnaphthalen-2-yl)diazenyl]-6-methylnaphthalene-1-sulfonic acid
SMILESCc1ccc2c(S(=O)(=O)O)c(/N=N/c3c(C)cc4c(C)ccc(N)c4c3O)ccc2c1
InChIInChI=1S/C23H21N3O4S/c1-12-4-7-16-15(10-12)6-9-19(23(16)31(28,29)30)25-26-21-14(3)11-17-13(2)5-8-18(24)20(17)22(21)27/h4-11,27H,24H2,1-3H3,(H,28,29,30)/b26-25+
InChIKeyZVCIKERQKIBUMZ-OCEACIFDSA-N
MW435.51 g/mol
LogP5.87
Rot. Bonds3

About 2-[(8-amino-1-hydroxy-3,5-dimethylnaphthalen-2-yl)diazenyl]-6-methylnaphthalene-1-sulfonic acid

2-[(8-amino-1-hydroxy-3,5-dimethylnaphthalen-2-yl)diazenyl]-6-methylnaphthalene-1-sulfonic acid (PubChem CID 135714446) has the molecular formula C23H21N3O4S and a molecular weight of 435.51 g/mol. Its IUPAC name is 2-[(8-amino-1-hydroxy-3,5-dimethylnaphthalen-2-yl)diazenyl]-6-methylnaphthalene-1-sulfonic acid.

Molecular Properties

Compound Name2-[(8-amino-1-hydroxy-3,5-dimethylnaphthalen-2-yl)diazenyl]-6-methylnaphthalene-1-sulfonic acid
PubChem CID135714446
Molecular FormulaC23H21N3O4S
Molecular Weight435.51 g/mol
Exact Mass435.13
IUPAC Name2-[(8-amino-1-hydroxy-3,5-dimethylnaphthalen-2-yl)diazenyl]-6-methylnaphthalene-1-sulfonic acid
SMILESCc1ccc2c(S(=O)(=O)O)c(/N=N/c3c(C)cc4c(C)ccc(N)c4c3O)ccc2c1
InChIInChI=1S/C23H21N3O4S/c1-12-4-7-16-15(10-12)6-9-19(23(16)31(28,29)30)25-26-21-14(3)11-17-13(2)5-8-18(24)20(17)22(21)27/h4-11,27H,24H2,1-3H3,(H,28,29,30)/b26-25+
InChIKeyZVCIKERQKIBUMZ-OCEACIFDSA-N
XLogP5.87
TPSA125.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.51
LogP ≤ 55.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

2-amino-6-methylnaphthalene-1-sulfonic acid
CID 18729054
2-[(1-hydroxy-3,6-dimethylnaphthalen-2-yl)diazenyl]-5-methylbenzenesulfonic acid
CID 135714424
2-[[8-amino-1-hydroxy-3-methyl-7-(methylideneamino)naphthalen-2-yl]diazenyl]-5-methylnaphthalene-1-sulfonic acid;methanesulfonic acid
CID 136653905
2-[(6,7-diamino-1-hydroxy-3-methylnaphthalen-2-yl)diazenyl]-5-methylbenzenesulfonic acid;hydrate
CID 157271428
4-amino-3-[(5-amino-4-methyl-2-sulfophenyl)diazenyl]-5-hydroxy-6-[(1-sulfonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonic acid
CID 135977968
4-amino-3-[(4-amino-2-sulfophenyl)diazenyl]-5-hydroxy-7-methyl-6-[(4-methyl-2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 135723137
sodium 5-[(2,4-dimethylphenyl)diazenyl]-6-hydroxynaphthalene-2-sulfonic acid
CID 135422001
CID 137221822
CID 137221822
4-[[2-amino-5-hydroxy-6-[(4-methyl-2-sulfophenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-2,6-difluorobenzene-1,3-disulfonic acid
CID 136648813
6-amino-5-[[4-(4-amino-3-methylphenyl)-2-methylphenyl]diazenyl]naphthalene-2-sulfonic acid
CID 10478742
5-benzamido-3-[(2,5-dimethylphenyl)diazenyl]-4-hydroxy-8-methylnaphthalene-2-sulfonic acid
CID 135854936
4-[[2-[(2,4-dimethylphenyl)diazenyl]-4,6-dimethylphenyl]diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid
CID 136863141

Frequently Asked Questions

What is the IUPAC name of 2-[(8-amino-1-hydroxy-3,5-dimethylnaphthalen-2-yl)diazenyl]-6-methylnaphthalene-1-sulfonic acid?
The IUPAC name of 2-[(8-amino-1-hydroxy-3,5-dimethylnaphthalen-2-yl)diazenyl]-6-methylnaphthalene-1-sulfonic acid (CID 135714446) is 2-[(8-amino-1-hydroxy-3,5-dimethylnaphthalen-2-yl)diazenyl]-6-methylnaphthalene-1-sulfonic acid.
What is the SMILES notation for 2-[(8-amino-1-hydroxy-3,5-dimethylnaphthalen-2-yl)diazenyl]-6-methylnaphthalene-1-sulfonic acid?
The canonical SMILES for 2-[(8-amino-1-hydroxy-3,5-dimethylnaphthalen-2-yl)diazenyl]-6-methylnaphthalene-1-sulfonic acid is Cc1ccc2c(S(=O)(=O)O)c(/N=N/c3c(C)cc4c(C)ccc(N)c4c3O)ccc2c1.
What is the InChIKey of 2-[(8-amino-1-hydroxy-3,5-dimethylnaphthalen-2-yl)diazenyl]-6-methylnaphthalene-1-sulfonic acid?
The InChIKey is ZVCIKERQKIBUMZ-OCEACIFDSA-N. The full InChI is InChI=1S/C23H21N3O4S/c1-12-4-7-16-15(10-12)6-9-19(23(16)31(28,29)30)25-26-21-14(3)11-17-13(2)5-8-18(24)20(17)22(21)27/h4-11,27H,24H2,1-3H3,(H,28,29,30)/b26-25+.
What are the key properties of 2-[(8-amino-1-hydroxy-3,5-dimethylnaphthalen-2-yl)diazenyl]-6-methylnaphthalene-1-sulfonic acid?
2-[(8-amino-1-hydroxy-3,5-dimethylnaphthalen-2-yl)diazenyl]-6-methylnaphthalene-1-sulfonic acid has a molecular weight of 435.51 g/mol, XLogP of 5.87, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8-amino-1-hydroxy-3,5-dimethylnaphthalen-2-yl)diazenyl]-6-methylnaphthalene-1-sulfonic acid is sourced from PubChem (CID 135714446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).