4-[2-[5-[(2,4-dimethylphenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonic acid

C20H18N4O5S — CID 14838

IUPAC4-[2-[5-[(2,4-dimethylphenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonic acid
SMILESCc1ccc(NN=c2c(=O)ccc(=NNc3ccc(S(=O)(=O)O)cc3)c2=O)c(C)c1
InChIInChI=1S/C20H18N4O5S/c1-12-3-8-16(13(2)11-12)22-24-19-18(25)10-9-17(20(19)26)23-21-14-4-6-15(7-5-14)30(27,28)29/h3-11,21-22H,1-2H3,(H,27,28,29)
InChIKeyGQMZKIPSOYKZFR-UHFFFAOYSA-N
MW426.45 g/mol
LogP1.00
Rot. Bonds5

About 4-[2-[5-[(2,4-dimethylphenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonic acid

4-[2-[5-[(2,4-dimethylphenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonic acid (PubChem CID 14838) has the molecular formula C20H18N4O5S and a molecular weight of 426.45 g/mol. Its IUPAC name is 4-[2-[5-[(2,4-dimethylphenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[2-[5-[(2,4-dimethylphenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonic acid
PubChem CID14838
Molecular FormulaC20H18N4O5S
Molecular Weight426.45 g/mol
Exact Mass426.10
IUPAC Name4-[2-[5-[(2,4-dimethylphenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonic acid
SMILESCc1ccc(NN=c2c(=O)ccc(=NNc3ccc(S(=O)(=O)O)cc3)c2=O)c(C)c1
InChIInChI=1S/C20H18N4O5S/c1-12-3-8-16(13(2)11-12)22-24-19-18(25)10-9-17(20(19)26)23-21-14-4-6-15(7-5-14)30(27,28)29/h3-11,21-22H,1-2H3,(H,27,28,29)
InChIKeyGQMZKIPSOYKZFR-UHFFFAOYSA-N
XLogP1.00
TPSA137.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', '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

D&C Brown No. 1
CID 23675104
Sodium 4-((3-((2,4-dimethylphenyl)azo)-2,4-dihydroxyphenyl)azo)benzenesulphonate
CID 23677844
1,3-Benzenediol, 2,4-bis[(dimethylphenyl)azo]-
CID 79974
2,4-Bis(xylylazo)resorcinol
CID 5483292
2-((4-Dodecylphenyl)azo)-4-(2,4-xylylazo)resorcinol
CID 9576509
1,3-Benzenediol, 4-[(2,4-dimethylphenyl)azo]-2-[(4-dodecylphenyl)azo]-
CID 110018
2-[(4-Dodecylphenyl)azo]-4-(2,4-xylylazo)resorcinol
CID 5485452
Benzenesulfonic acid, 4-(2-(3-(2-(2,4-dimethylphenyl)diazenyl)-2,4-dihydroxyphenyl)diazenyl)-, sodium salt (1:1)
CID 23668750
Acid Orange 24 (>90%)
CID 57351929
1,3-Benzenediol, 2,4-bis[2-(2,4-dimethylphenyl)diazenyl]-
CID 5486588
Benzenesulfonic acid, 4-(2-(2,4-dihydroxy-3-(2-phenyldiazenyl)phenyl)diazenyl)-, sodium salt (1:1)
CID 23664421
Sodium 4-[[2,4-dihydroxy-3-(phenylazo)phenyl]azo]benzenesulphonate
CID 23670879

Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-[(2,4-dimethylphenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonic acid?
The IUPAC name of 4-[2-[5-[(2,4-dimethylphenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonic acid (CID 14838) is 4-[2-[5-[(2,4-dimethylphenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonic acid.
What is the SMILES notation for 4-[2-[5-[(2,4-dimethylphenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonic acid?
The canonical SMILES for 4-[2-[5-[(2,4-dimethylphenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonic acid is Cc1ccc(NN=c2c(=O)ccc(=NNc3ccc(S(=O)(=O)O)cc3)c2=O)c(C)c1.
What is the InChIKey of 4-[2-[5-[(2,4-dimethylphenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonic acid?
The InChIKey is GQMZKIPSOYKZFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O5S/c1-12-3-8-16(13(2)11-12)22-24-19-18(25)10-9-17(20(19)26)23-21-14-4-6-15(7-5-14)30(27,28)29/h3-11,21-22H,1-2H3,(H,27,28,29).
What are the key properties of 4-[2-[5-[(2,4-dimethylphenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonic acid?
4-[2-[5-[(2,4-dimethylphenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonic acid has a molecular weight of 426.45 g/mol, XLogP of 1.00, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[5-[(2,4-dimethylphenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonic acid is sourced from PubChem (CID 14838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).