sodium 4-[[5-[(2,4-dimethylphenyl)diazenyl]-2,4-dihydroxyphenyl]diazenyl]benzenesulfonate

C20H17N4NaO5S — CID 135570494

IUPACsodium 4-[[5-[(2,4-dimethylphenyl)diazenyl]-2,4-dihydroxyphenyl]diazenyl]benzenesulfonate
SMILESCc1ccc(/N=N/c2cc(/N=N/c3ccc(S(=O)(=O)[O-])cc3)c(O)cc2O)c(C)c1.[Na+]
InChIInChI=1S/C20H18N4O5S.Na/c1-12-3-8-16(13(2)9-12)22-24-18-10-17(19(25)11-20(18)26)23-21-14-4-6-15(7-5-14)30(27,28)29;/h3-11,25-26H,1-2H3,(H,27,28,29);/q;+1/p-1/b23-21+,24-22+;
InChIKeyQKFQABDKMNQWLM-BAYNMDCWSA-M
MW448.44 g/mol
LogP2.45
Rot. Bonds5

About sodium 4-[[5-[(2,4-dimethylphenyl)diazenyl]-2,4-dihydroxyphenyl]diazenyl]benzenesulfonate

sodium 4-[[5-[(2,4-dimethylphenyl)diazenyl]-2,4-dihydroxyphenyl]diazenyl]benzenesulfonate (PubChem CID 135570494) has the molecular formula C20H17N4NaO5S and a molecular weight of 448.44 g/mol. Its IUPAC name is sodium 4-[[5-[(2,4-dimethylphenyl)diazenyl]-2,4-dihydroxyphenyl]diazenyl]benzenesulfonate.

Molecular Properties

Compound Namesodium 4-[[5-[(2,4-dimethylphenyl)diazenyl]-2,4-dihydroxyphenyl]diazenyl]benzenesulfonate
PubChem CID135570494
Molecular FormulaC20H17N4NaO5S
Molecular Weight448.44 g/mol
Exact Mass448.08
IUPAC Namesodium 4-[[5-[(2,4-dimethylphenyl)diazenyl]-2,4-dihydroxyphenyl]diazenyl]benzenesulfonate
SMILESCc1ccc(/N=N/c2cc(/N=N/c3ccc(S(=O)(=O)[O-])cc3)c(O)cc2O)c(C)c1.[Na+]
InChIInChI=1S/C20H18N4O5S.Na/c1-12-3-8-16(13(2)9-12)22-24-18-10-17(19(25)11-20(18)26)23-21-14-4-6-15(7-5-14)30(27,28)29;/h3-11,25-26H,1-2H3,(H,27,28,29);/q;+1/p-1/b23-21+,24-22+;
InChIKeyQKFQABDKMNQWLM-BAYNMDCWSA-M
XLogP2.45
TPSA147.10 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.44
LogP ≤ 52.45
H-Bond Donors ≤ 52
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

CID 170841045
CID 170841045
CID 170845739
CID 170845739
4-[(2,4-dihydroxyphenyl)diazenyl]benzenesulfonate
CID 3343252
sodium 5-[(2,4-dimethylphenyl)diazenyl]-6-hydroxynaphthalene-2-sulfonate
CID 135801975
4-[[2,4-dihydroxy-5-[(4-hydroxyphenyl)diazenyl]phenyl]diazenyl]benzenesulfonic acid
CID 136679511
dilithium;5-[(4-methylphenyl)diazenyl]-8-[(4-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate
CID 59248222
trisodium;4-[2,6-dihydroxy-3,5-bis[(4-sulfonatophenyl)diazenyl]phenyl]benzenesulfonate
CID 165363995
5-methyl-2-[(4-methylphenyl)diazenyl]phenol
CID 135467997
4-[[4-[[4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]benzenesulfonate
CID 4263355
4-[(4-amino-2-methylphenyl)diazenyl]benzenesulfonamide
CID 175543778
5-[(2,4-dimethylphenyl)diazenyl]-2-hydroxybenzaldehyde
CID 136794282
sodium 5-[(2,4-dimethylphenyl)diazenyl]-6-hydroxynaphthalene-2-sulfonic acid
CID 135422001

Frequently Asked Questions

What is the IUPAC name of sodium 4-[[5-[(2,4-dimethylphenyl)diazenyl]-2,4-dihydroxyphenyl]diazenyl]benzenesulfonate?
The IUPAC name of sodium 4-[[5-[(2,4-dimethylphenyl)diazenyl]-2,4-dihydroxyphenyl]diazenyl]benzenesulfonate (CID 135570494) is sodium 4-[[5-[(2,4-dimethylphenyl)diazenyl]-2,4-dihydroxyphenyl]diazenyl]benzenesulfonate.
What is the SMILES notation for sodium 4-[[5-[(2,4-dimethylphenyl)diazenyl]-2,4-dihydroxyphenyl]diazenyl]benzenesulfonate?
The canonical SMILES for sodium 4-[[5-[(2,4-dimethylphenyl)diazenyl]-2,4-dihydroxyphenyl]diazenyl]benzenesulfonate is Cc1ccc(/N=N/c2cc(/N=N/c3ccc(S(=O)(=O)[O-])cc3)c(O)cc2O)c(C)c1.[Na+].
What is the InChIKey of sodium 4-[[5-[(2,4-dimethylphenyl)diazenyl]-2,4-dihydroxyphenyl]diazenyl]benzenesulfonate?
The InChIKey is QKFQABDKMNQWLM-BAYNMDCWSA-M. The full InChI is InChI=1S/C20H18N4O5S.Na/c1-12-3-8-16(13(2)9-12)22-24-18-10-17(19(25)11-20(18)26)23-21-14-4-6-15(7-5-14)30(27,28)29;/h3-11,25-26H,1-2H3,(H,27,28,29);/q;+1/p-1/b23-21+,24-22+;.
What are the key properties of sodium 4-[[5-[(2,4-dimethylphenyl)diazenyl]-2,4-dihydroxyphenyl]diazenyl]benzenesulfonate?
sodium 4-[[5-[(2,4-dimethylphenyl)diazenyl]-2,4-dihydroxyphenyl]diazenyl]benzenesulfonate has a molecular weight of 448.44 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[[5-[(2,4-dimethylphenyl)diazenyl]-2,4-dihydroxyphenyl]diazenyl]benzenesulfonate is sourced from PubChem (CID 135570494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).