7-anilino-4-hydroxy-3-[(2-hydroxy-3,5-dinitrophenyl)diazenyl]naphthalene-2-sulfonic acid

C22H15N5O9S — CID 166844010

IUPAC7-anilino-4-hydroxy-3-[(2-hydroxy-3,5-dinitrophenyl)diazenyl]naphthalene-2-sulfonic acid
SMILESO=[N+]([O-])c1cc(/N=N/c2c(S(=O)(=O)O)cc3cc(Nc4ccccc4)ccc3c2O)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C22H15N5O9S/c28-21-16-7-6-14(23-13-4-2-1-3-5-13)8-12(16)9-19(37(34,35)36)20(21)25-24-17-10-15(26(30)31)11-18(22(17)29)27(32)33/h1-11,23,28-29H,(H,34,35,36)/b25-24+
InChIKeyZTRYALNUIIYUGL-OCOZRVBESA-N
MW525.46 g/mol
LogP5.47
Rot. Bonds7

About 7-anilino-4-hydroxy-3-[(2-hydroxy-3,5-dinitrophenyl)diazenyl]naphthalene-2-sulfonic acid

7-anilino-4-hydroxy-3-[(2-hydroxy-3,5-dinitrophenyl)diazenyl]naphthalene-2-sulfonic acid (PubChem CID 166844010) has the molecular formula C22H15N5O9S and a molecular weight of 525.46 g/mol. Its IUPAC name is 7-anilino-4-hydroxy-3-[(2-hydroxy-3,5-dinitrophenyl)diazenyl]naphthalene-2-sulfonic acid.

Molecular Properties

Compound Name7-anilino-4-hydroxy-3-[(2-hydroxy-3,5-dinitrophenyl)diazenyl]naphthalene-2-sulfonic acid
PubChem CID166844010
Molecular FormulaC22H15N5O9S
Molecular Weight525.46 g/mol
Exact Mass525.06
IUPAC Name7-anilino-4-hydroxy-3-[(2-hydroxy-3,5-dinitrophenyl)diazenyl]naphthalene-2-sulfonic acid
SMILESO=[N+]([O-])c1cc(/N=N/c2c(S(=O)(=O)O)cc3cc(Nc4ccccc4)ccc3c2O)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C22H15N5O9S/c28-21-16-7-6-14(23-13-4-2-1-3-5-13)8-12(16)9-19(37(34,35)36)20(21)25-24-17-10-15(26(30)31)11-18(22(17)29)27(32)33/h1-11,23,28-29H,(H,34,35,36)/b25-24+
InChIKeyZTRYALNUIIYUGL-OCOZRVBESA-N
XLogP5.47
TPSA217.86 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500525.46
LogP ≤ 55.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

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
disodium;3-[(2,4-dinitrophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 137140608
7-amino-3-[(2,4-dinitrophenyl)diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 136880439
2-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-5-methylbenzene-1,4-disulfonic acid
CID 135697795
disodium;7-anilino-4-hydroxy-3-[(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonate
CID 135755703
4-hydroxy-7-(4-methoxyanilino)-3-[(4-phenyldiazenylphenyl)diazenyl]naphthalene-2-sulfonic acid
CID 137002037
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
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-methoxy-4-[[4-[(Z)-2-(4-nitro-2-sulfophenyl)ethenyl]-3-sulfophenyl]diazenyl]-5-(2-sulfoethoxy)phenyl]diazenyl]naphthalene-2-sulfonic acid
CID 148912942
7-anilino-3-[[4-[(2,5-dimethyl-4-phenyldiazenylphenyl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 136995279
disodium;5-hydroxy-7-sulfo-6-[(2-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate
CID 136882093

Frequently Asked Questions

What is the IUPAC name of 7-anilino-4-hydroxy-3-[(2-hydroxy-3,5-dinitrophenyl)diazenyl]naphthalene-2-sulfonic acid?
The IUPAC name of 7-anilino-4-hydroxy-3-[(2-hydroxy-3,5-dinitrophenyl)diazenyl]naphthalene-2-sulfonic acid (CID 166844010) is 7-anilino-4-hydroxy-3-[(2-hydroxy-3,5-dinitrophenyl)diazenyl]naphthalene-2-sulfonic acid.
What is the SMILES notation for 7-anilino-4-hydroxy-3-[(2-hydroxy-3,5-dinitrophenyl)diazenyl]naphthalene-2-sulfonic acid?
The canonical SMILES for 7-anilino-4-hydroxy-3-[(2-hydroxy-3,5-dinitrophenyl)diazenyl]naphthalene-2-sulfonic acid is O=[N+]([O-])c1cc(/N=N/c2c(S(=O)(=O)O)cc3cc(Nc4ccccc4)ccc3c2O)c(O)c([N+](=O)[O-])c1.
What is the InChIKey of 7-anilino-4-hydroxy-3-[(2-hydroxy-3,5-dinitrophenyl)diazenyl]naphthalene-2-sulfonic acid?
The InChIKey is ZTRYALNUIIYUGL-OCOZRVBESA-N. The full InChI is InChI=1S/C22H15N5O9S/c28-21-16-7-6-14(23-13-4-2-1-3-5-13)8-12(16)9-19(37(34,35)36)20(21)25-24-17-10-15(26(30)31)11-18(22(17)29)27(32)33/h1-11,23,28-29H,(H,34,35,36)/b25-24+.
What are the key properties of 7-anilino-4-hydroxy-3-[(2-hydroxy-3,5-dinitrophenyl)diazenyl]naphthalene-2-sulfonic acid?
7-anilino-4-hydroxy-3-[(2-hydroxy-3,5-dinitrophenyl)diazenyl]naphthalene-2-sulfonic acid has a molecular weight of 525.46 g/mol, XLogP of 5.47, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-anilino-4-hydroxy-3-[(2-hydroxy-3,5-dinitrophenyl)diazenyl]naphthalene-2-sulfonic acid is sourced from PubChem (CID 166844010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).