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

C18H15N2NaO4S — CID 135801975

IUPACsodium 5-[(2,4-dimethylphenyl)diazenyl]-6-hydroxynaphthalene-2-sulfonate
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/p-1/b20-19+;
InChIKeyZCJBGUAIONCVNG-RZLHGTIFSA-M
MW378.39 g/mol
LogP1.49
Rot. Bonds3

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

sodium 5-[(2,4-dimethylphenyl)diazenyl]-6-hydroxynaphthalene-2-sulfonate (PubChem CID 135801975) has the molecular formula C18H15N2NaO4S and a molecular weight of 378.39 g/mol. Its IUPAC name is sodium 5-[(2,4-dimethylphenyl)diazenyl]-6-hydroxynaphthalene-2-sulfonate.

Molecular Properties

Compound Namesodium 5-[(2,4-dimethylphenyl)diazenyl]-6-hydroxynaphthalene-2-sulfonate
PubChem CID135801975
Molecular FormulaC18H15N2NaO4S
Molecular Weight378.39 g/mol
Exact Mass378.07
IUPAC Namesodium 5-[(2,4-dimethylphenyl)diazenyl]-6-hydroxynaphthalene-2-sulfonate
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/p-1/b20-19+;
InChIKeyZCJBGUAIONCVNG-RZLHGTIFSA-M
XLogP1.49
TPSA102.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-sulfonic acid
CID 135422001
3-[(2-hydroxy-6-methylnaphthalen-1-yl)diazenyl]benzenesulfonate
CID 135984927
sodium 5-[(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-2-sulfonate
CID 135488958
sodium 6-hydroxy-5-[(2-sulfophenyl)diazenyl]naphthalene-2-sulfonate
CID 136682992
sodium 5-[(4-aminophenyl)diazenyl]-6-hydroxynaphthalene-2-sulfonate
CID 135482633
4-[(2-hydroxynaphthalen-1-yl)diazenyl]-3-methylbenzenesulfonic acid
CID 22117
sodium 4-[[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]benzenesulfonate
CID 136502141
sodium 4-[[5-[(2,4-dimethylphenyl)diazenyl]-2,4-dihydroxyphenyl]diazenyl]benzenesulfonate
CID 135570494
4-[[2-[(2,4-dimethylphenyl)diazenyl]-4,6-dimethylphenyl]diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid
CID 136863141
CID 156592243
CID 156592243
4-[[4-[(2-hydroxynaphthalen-1-yl)diazenyl]-3-methylphenyl]diazenyl]benzenesulfonic acid
CID 3020169
barium(2+);2-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-methylbenzenesulfonic acid;5-methyl-2-[(2-oxidonaphthalen-1-yl)diazenyl]benzenesulfonate
CID 136694057

Frequently Asked Questions

What is the IUPAC name of sodium 5-[(2,4-dimethylphenyl)diazenyl]-6-hydroxynaphthalene-2-sulfonate?
The IUPAC name of sodium 5-[(2,4-dimethylphenyl)diazenyl]-6-hydroxynaphthalene-2-sulfonate (CID 135801975) is sodium 5-[(2,4-dimethylphenyl)diazenyl]-6-hydroxynaphthalene-2-sulfonate.
What is the SMILES notation for sodium 5-[(2,4-dimethylphenyl)diazenyl]-6-hydroxynaphthalene-2-sulfonate?
The canonical SMILES for sodium 5-[(2,4-dimethylphenyl)diazenyl]-6-hydroxynaphthalene-2-sulfonate 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-sulfonate?
The InChIKey is ZCJBGUAIONCVNG-RZLHGTIFSA-M. 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/p-1/b20-19+;.
What are the key properties of sodium 5-[(2,4-dimethylphenyl)diazenyl]-6-hydroxynaphthalene-2-sulfonate?
sodium 5-[(2,4-dimethylphenyl)diazenyl]-6-hydroxynaphthalene-2-sulfonate has a molecular weight of 378.39 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-[(2,4-dimethylphenyl)diazenyl]-6-hydroxynaphthalene-2-sulfonate is sourced from PubChem (CID 135801975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).