sodium 5-[(2,4-dimethylphenyl)diazenyl]-6-hydroxynaphthalene-2-sulfonic acid

C18H16N2NaO4S+ — CID 135422001

IUPACsodium 5-[(2,4-dimethylphenyl)diazenyl]-6-hydroxynaphthalene-2-sulfonic acid
SMILESCc1ccc(/N=N/c2c(O)ccc3cc(S(=O)(=O)O)ccc23)c(C)c1.[Na+]
InChIInChI=1S/C18H16N2O4S.Na/c1-11-3-7-16(12(2)9-11)19-20-18-15-6-5-14(25(22,23)24)10-13(15)4-8-17(18)21;/h3-10,21H,1-2H3,(H,22,23,24);/q;+1/b20-19+;
InChIKeyZCJBGUAIONCVNG-RZLHGTIFSA-N
MW379.39 g/mol
LogP1.83
Rot. Bonds3

About sodium 5-[(2,4-dimethylphenyl)diazenyl]-6-hydroxynaphthalene-2-sulfonic acid

sodium 5-[(2,4-dimethylphenyl)diazenyl]-6-hydroxynaphthalene-2-sulfonic acid (PubChem CID 135422001) has the molecular formula C18H16N2NaO4S+ and a molecular weight of 379.39 g/mol. Its IUPAC name is sodium 5-[(2,4-dimethylphenyl)diazenyl]-6-hydroxynaphthalene-2-sulfonic acid.

Molecular Properties

Compound Namesodium 5-[(2,4-dimethylphenyl)diazenyl]-6-hydroxynaphthalene-2-sulfonic acid
PubChem CID135422001
Molecular FormulaC18H16N2NaO4S+
Molecular Weight379.39 g/mol
Exact Mass379.07
IUPAC Namesodium 5-[(2,4-dimethylphenyl)diazenyl]-6-hydroxynaphthalene-2-sulfonic acid
SMILESCc1ccc(/N=N/c2c(O)ccc3cc(S(=O)(=O)O)ccc23)c(C)c1.[Na+]
InChIInChI=1S/C18H16N2O4S.Na/c1-11-3-7-16(12(2)9-11)19-20-18-15-6-5-14(25(22,23)24)10-13(15)4-8-17(18)21;/h3-10,21H,1-2H3,(H,22,23,24);/q;+1/b20-19+;
InChIKeyZCJBGUAIONCVNG-RZLHGTIFSA-N
XLogP1.83
TPSA99.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

sodium 5-[(2,4-dimethylphenyl)diazenyl]-6-hydroxynaphthalene-2-sulfonate
CID 135801975
4-[(2-hydroxynaphthalen-1-yl)diazenyl]-3-methylbenzenesulfonic acid
CID 22117
4-[[2-[(2,4-dimethylphenyl)diazenyl]-4,6-dimethylphenyl]diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid
CID 136863141
CID 156592243
CID 156592243
6-hydroxy-5-[(2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 135467867
6-hydroxy-5-[[4-[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]-2-methylphenyl]-3-methylphenyl]diazenyl]naphthalene-2-sulfonic acid
CID 136714884
4-[[4-[(2-hydroxynaphthalen-1-yl)diazenyl]-3-methylphenyl]diazenyl]benzenesulfonic acid
CID 3020169
sodium 6-hydroxy-5-[(2-methoxyphenyl)diazenyl]naphthalene-2-sulfonic acid
CID 135421994
6-hydroxy-5-[[4-[(2-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-2-sulfonic acid
CID 137281246
disodium;hydride;6-hydroxy-5-[(5-methoxy-2-methylthiophen-3-yl)diazenyl]naphthalene-2-sulfonic acid
CID 175232796
CID 137235039
CID 137235039
6-amino-5-[[4-(4-amino-3-methylphenyl)-2-methylphenyl]diazenyl]naphthalene-2-sulfonic acid
CID 10478742

Frequently Asked Questions

What is the IUPAC name of sodium 5-[(2,4-dimethylphenyl)diazenyl]-6-hydroxynaphthalene-2-sulfonic acid?
The IUPAC name of sodium 5-[(2,4-dimethylphenyl)diazenyl]-6-hydroxynaphthalene-2-sulfonic acid (CID 135422001) is sodium 5-[(2,4-dimethylphenyl)diazenyl]-6-hydroxynaphthalene-2-sulfonic acid.
What is the SMILES notation for sodium 5-[(2,4-dimethylphenyl)diazenyl]-6-hydroxynaphthalene-2-sulfonic acid?
The canonical SMILES for sodium 5-[(2,4-dimethylphenyl)diazenyl]-6-hydroxynaphthalene-2-sulfonic acid is Cc1ccc(/N=N/c2c(O)ccc3cc(S(=O)(=O)O)ccc23)c(C)c1.[Na+].
What is the InChIKey of sodium 5-[(2,4-dimethylphenyl)diazenyl]-6-hydroxynaphthalene-2-sulfonic acid?
The InChIKey is ZCJBGUAIONCVNG-RZLHGTIFSA-N. The full InChI is InChI=1S/C18H16N2O4S.Na/c1-11-3-7-16(12(2)9-11)19-20-18-15-6-5-14(25(22,23)24)10-13(15)4-8-17(18)21;/h3-10,21H,1-2H3,(H,22,23,24);/q;+1/b20-19+;.
What are the key properties of sodium 5-[(2,4-dimethylphenyl)diazenyl]-6-hydroxynaphthalene-2-sulfonic acid?
sodium 5-[(2,4-dimethylphenyl)diazenyl]-6-hydroxynaphthalene-2-sulfonic acid has a molecular weight of 379.39 g/mol, XLogP of 1.83, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-[(2,4-dimethylphenyl)diazenyl]-6-hydroxynaphthalene-2-sulfonic acid is sourced from PubChem (CID 135422001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).