4-hydroxy-7-(4-methoxyanilino)-3-[(4-phenyldiazenylphenyl)diazenyl]naphthalene-2-sulfonic acid

C29H23N5O5S — CID 137002037

IUPAC4-hydroxy-7-(4-methoxyanilino)-3-[(4-phenyldiazenylphenyl)diazenyl]naphthalene-2-sulfonic acid
SMILESCOc1ccc(Nc2ccc3c(O)c(/N=N/c4ccc(/N=N/c5ccccc5)cc4)c(S(=O)(=O)O)cc3c2)cc1
InChIInChI=1S/C29H23N5O5S/c1-39-25-14-11-20(12-15-25)30-24-13-16-26-19(17-24)18-27(40(36,37)38)28(29(26)35)34-33-23-9-7-22(8-10-23)32-31-21-5-3-2-4-6-21/h2-18,30,35H,1H3,(H,36,37,38)/b32-31+,34-33+
InChIKeyJSENAZHPXHUARN-HSBKYFPUSA-N
MW553.60 g/mol
LogP8.38
Rot. Bonds8

About 4-hydroxy-7-(4-methoxyanilino)-3-[(4-phenyldiazenylphenyl)diazenyl]naphthalene-2-sulfonic acid

4-hydroxy-7-(4-methoxyanilino)-3-[(4-phenyldiazenylphenyl)diazenyl]naphthalene-2-sulfonic acid (PubChem CID 137002037) has the molecular formula C29H23N5O5S and a molecular weight of 553.60 g/mol. Its IUPAC name is 4-hydroxy-7-(4-methoxyanilino)-3-[(4-phenyldiazenylphenyl)diazenyl]naphthalene-2-sulfonic acid.

Molecular Properties

Compound Name4-hydroxy-7-(4-methoxyanilino)-3-[(4-phenyldiazenylphenyl)diazenyl]naphthalene-2-sulfonic acid
PubChem CID137002037
Molecular FormulaC29H23N5O5S
Molecular Weight553.60 g/mol
Exact Mass553.14
IUPAC Name4-hydroxy-7-(4-methoxyanilino)-3-[(4-phenyldiazenylphenyl)diazenyl]naphthalene-2-sulfonic acid
SMILESCOc1ccc(Nc2ccc3c(O)c(/N=N/c4ccc(/N=N/c5ccccc5)cc4)c(S(=O)(=O)O)cc3c2)cc1
InChIInChI=1S/C29H23N5O5S/c1-39-25-14-11-20(12-15-25)30-24-13-16-26-19(17-24)18-27(40(36,37)38)28(29(26)35)34-33-23-9-7-22(8-10-23)32-31-21-5-3-2-4-6-21/h2-18,30,35H,1H3,(H,36,37,38)/b32-31+,34-33+
InChIKeyJSENAZHPXHUARN-HSBKYFPUSA-N
XLogP8.38
TPSA145.30 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.60
LogP ≤ 58.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

7-anilino-3-[[4-[(2,5-dimethyl-4-phenyldiazenylphenyl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 136995279
7-anilino-3-[[2,5-dimethoxy-4-[[4-(methylsulfamoyl)phenyl]diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 137126017
7-anilino-3-[[4-[(4-ethylsulfonylphenyl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 157424812
7-anilino-4-hydroxy-3-[[2-hydroxy-5-methoxy-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid
CID 137280015
7-[[4-[[4-[[1-hydroxy-6-(4-methoxyanilino)-3-sulfonaphthalen-2-yl]diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1,3-disulfonic acid
CID 137492559
3-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]naphthalene-1,5-disulfonic acid
CID 137142815
7-[[4-[[4-[[1-hydroxy-6-(4-methoxyanilino)-3-sulfonaphthalen-2-yl]diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]naphthalene-1,3-disulfonic acid
CID 137492576
7-anilino-3-[[4-[[2,5-dimethoxy-4-[(4-methyl-2-sulfophenyl)diazenyl]phenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 137200907
4-[[4-[[4-[[4-[[1-hydroxy-6-(4-methoxyanilino)-3-sulfonaphthalen-2-yl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-2-methylphenyl]diazenyl]benzene-1,3-disulfonic acid
CID 136606741
7-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-5-hydroxy-2-methoxyphenyl]diazenyl]naphthalene-1,3-disulfonic acid
CID 137280006
3-[(4-aminophenyl)diazenyl]-6-anilino-4-hydroxynaphthalene-2-sulfonic acid
CID 136917514
7-anilino-3-[[4-[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-3-hydroxyphenyl]-2-hydroxyphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 136703371

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-7-(4-methoxyanilino)-3-[(4-phenyldiazenylphenyl)diazenyl]naphthalene-2-sulfonic acid?
The IUPAC name of 4-hydroxy-7-(4-methoxyanilino)-3-[(4-phenyldiazenylphenyl)diazenyl]naphthalene-2-sulfonic acid (CID 137002037) is 4-hydroxy-7-(4-methoxyanilino)-3-[(4-phenyldiazenylphenyl)diazenyl]naphthalene-2-sulfonic acid.
What is the SMILES notation for 4-hydroxy-7-(4-methoxyanilino)-3-[(4-phenyldiazenylphenyl)diazenyl]naphthalene-2-sulfonic acid?
The canonical SMILES for 4-hydroxy-7-(4-methoxyanilino)-3-[(4-phenyldiazenylphenyl)diazenyl]naphthalene-2-sulfonic acid is COc1ccc(Nc2ccc3c(O)c(/N=N/c4ccc(/N=N/c5ccccc5)cc4)c(S(=O)(=O)O)cc3c2)cc1.
What is the InChIKey of 4-hydroxy-7-(4-methoxyanilino)-3-[(4-phenyldiazenylphenyl)diazenyl]naphthalene-2-sulfonic acid?
The InChIKey is JSENAZHPXHUARN-HSBKYFPUSA-N. The full InChI is InChI=1S/C29H23N5O5S/c1-39-25-14-11-20(12-15-25)30-24-13-16-26-19(17-24)18-27(40(36,37)38)28(29(26)35)34-33-23-9-7-22(8-10-23)32-31-21-5-3-2-4-6-21/h2-18,30,35H,1H3,(H,36,37,38)/b32-31+,34-33+.
What are the key properties of 4-hydroxy-7-(4-methoxyanilino)-3-[(4-phenyldiazenylphenyl)diazenyl]naphthalene-2-sulfonic acid?
4-hydroxy-7-(4-methoxyanilino)-3-[(4-phenyldiazenylphenyl)diazenyl]naphthalene-2-sulfonic acid has a molecular weight of 553.60 g/mol, XLogP of 8.38, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-7-(4-methoxyanilino)-3-[(4-phenyldiazenylphenyl)diazenyl]naphthalene-2-sulfonic acid is sourced from PubChem (CID 137002037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).