4-[(2E)-2-[(5Z)-5-[(2,3-dimethylphenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonic acid

C20H18N4O5S — CID 91617508

IUPAC4-[(2E)-2-[(5Z)-5-[(2,3-dimethylphenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonic acid
SMILESCc1cccc(N/N=c2/c(=O)cc/c(=N\Nc3ccc(S(=O)(=O)O)cc3)c2=O)c1C
InChIInChI=1S/C20H18N4O5S/c1-12-4-3-5-16(13(12)2)22-24-19-18(25)11-10-17(20(19)26)23-21-14-6-8-15(9-7-14)30(27,28)29/h3-11,21-22H,1-2H3,(H,27,28,29)/b23-17+,24-19-
InChIKeyUAOKODCFTXGHGK-UIEWRFJRSA-N
MW426.45 g/mol
LogP1.00
Rot. Bonds5

About 4-[(2E)-2-[(5Z)-5-[(2,3-dimethylphenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonic acid

4-[(2E)-2-[(5Z)-5-[(2,3-dimethylphenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonic acid (PubChem CID 91617508) has the molecular formula C20H18N4O5S and a molecular weight of 426.45 g/mol. Its IUPAC name is 4-[(2E)-2-[(5Z)-5-[(2,3-dimethylphenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[(2E)-2-[(5Z)-5-[(2,3-dimethylphenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonic acid
PubChem CID91617508
Molecular FormulaC20H18N4O5S
Molecular Weight426.45 g/mol
Exact Mass426.10
IUPAC Name4-[(2E)-2-[(5Z)-5-[(2,3-dimethylphenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonic acid
SMILESCc1cccc(N/N=c2/c(=O)cc/c(=N\Nc3ccc(S(=O)(=O)O)cc3)c2=O)c1C
InChIInChI=1S/C20H18N4O5S/c1-12-4-3-5-16(13(12)2)22-24-19-18(25)11-10-17(20(19)26)23-21-14-6-8-15(9-7-14)30(27,28)29/h3-11,21-22H,1-2H3,(H,27,28,29)/b23-17+,24-19-
InChIKeyUAOKODCFTXGHGK-UIEWRFJRSA-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

4-[(2E)-2-[(5Z)-4,6-dioxo-5-(phenylhydrazinylidene)cyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonic acid
CID 6366478
4-[(2E)-2-[(5E)-4,6-dioxo-5-(phenylhydrazinylidene)cyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonic acid
CID 58321341
4-[(2E)-2-[(5Z)-5-[(2,4-dimethylphenyl)hydrazinylidene]-2,6-dioxocyclohex-3-en-1-ylidene]hydrazinyl]benzenesulfonic acid
CID 54604875
sodium 4-[(2E)-2-[(5Z)-5-[(2-ethylphenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonate
CID 91617503
2-[(2Z)-2-[(5E)-2,6-dioxo-5-[(3-sulfophenyl)hydrazinylidene]cyclohex-3-en-1-ylidene]hydrazinyl]benzoic acid
CID 20832866
4-hydroxy-3-[2-[5-[(4-nitrophenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonic acid
CID 57356284
copper;sodium;2-[(2Z)-2-[(5Z)-2,6-dioxo-5-[(4-sulfophenyl)hydrazinylidene]cyclohex-3-en-1-ylidene]hydrazinyl]-4,6-dinitrophenolate
CID 172938624
disodium;4-[(2Z)-2-[(5Z)-4,6-dioxo-5-(phenylhydrazinylidene)cyclohex-2-en-1-ylidene]hydrazinyl]-5-oxido-7-sulfonaphthalene-2-sulfonate
CID 170846787
2-[4-[(2E)-2-[(5E)-2,6-dioxo-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinylidene]cyclohex-3-en-1-ylidene]hydrazinyl]phenyl]sulfonylethyl hydrogen sulfate
CID 165363230
4-[(2Z)-2-[(5Z)-2,6-dioxo-5-[(7-sulfonaphthalen-1-yl)hydrazinylidene]cyclohex-3-en-1-ylidene]hydrazinyl]naphthalene-1-sulfonic acid
CID 138395874
sodium 4-[(2Z)-2-[(5Z)-4,6-dioxo-5-[(4-sulfonaphthalen-1-yl)hydrazinylidene]cyclohex-2-en-1-ylidene]hydrazinyl]naphthalene-1-sulfonic acid
CID 54598716
sodium 4-hydroxy-3-[(2E)-2-[(5Z)-5-[(4-nitrophenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonate
CID 6366306

Frequently Asked Questions

What is the IUPAC name of 4-[(2E)-2-[(5Z)-5-[(2,3-dimethylphenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonic acid?
The IUPAC name of 4-[(2E)-2-[(5Z)-5-[(2,3-dimethylphenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonic acid (CID 91617508) is 4-[(2E)-2-[(5Z)-5-[(2,3-dimethylphenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonic acid.
What is the SMILES notation for 4-[(2E)-2-[(5Z)-5-[(2,3-dimethylphenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonic acid?
The canonical SMILES for 4-[(2E)-2-[(5Z)-5-[(2,3-dimethylphenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonic acid is Cc1cccc(N/N=c2/c(=O)cc/c(=N\Nc3ccc(S(=O)(=O)O)cc3)c2=O)c1C.
What is the InChIKey of 4-[(2E)-2-[(5Z)-5-[(2,3-dimethylphenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonic acid?
The InChIKey is UAOKODCFTXGHGK-UIEWRFJRSA-N. The full InChI is InChI=1S/C20H18N4O5S/c1-12-4-3-5-16(13(12)2)22-24-19-18(25)11-10-17(20(19)26)23-21-14-6-8-15(9-7-14)30(27,28)29/h3-11,21-22H,1-2H3,(H,27,28,29)/b23-17+,24-19-.
What are the key properties of 4-[(2E)-2-[(5Z)-5-[(2,3-dimethylphenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonic acid?
4-[(2E)-2-[(5Z)-5-[(2,3-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-[(2E)-2-[(5Z)-5-[(2,3-dimethylphenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonic acid is sourced from PubChem (CID 91617508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).