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

C20H18N4O5S — CID 54604875

IUPAC4-[(2E)-2-[(5Z)-5-[(2,4-dimethylphenyl)hydrazinylidene]-2,6-dioxocyclohex-3-en-1-ylidene]hydrazinyl]benzenesulfonic acid
SMILESCc1ccc(N/N=c2/ccc(=O)/c(=N\Nc3ccc(S(=O)(=O)O)cc3)c2=O)c(C)c1
InChIInChI=1S/C20H18N4O5S/c1-12-3-8-16(13(2)11-12)22-23-17-9-10-18(25)19(20(17)26)24-21-14-4-6-15(7-5-14)30(27,28)29/h3-11,21-22H,1-2H3,(H,27,28,29)/b23-17-,24-19+
InChIKeyNWPMRAPYSMETJV-VJDDLIIDSA-N
MW426.45 g/mol
LogP1.00
Rot. Bonds5

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

4-[(2E)-2-[(5Z)-5-[(2,4-dimethylphenyl)hydrazinylidene]-2,6-dioxocyclohex-3-en-1-ylidene]hydrazinyl]benzenesulfonic acid (PubChem CID 54604875) has the molecular formula C20H18N4O5S and a molecular weight of 426.45 g/mol. Its IUPAC name is 4-[(2E)-2-[(5Z)-5-[(2,4-dimethylphenyl)hydrazinylidene]-2,6-dioxocyclohex-3-en-1-ylidene]hydrazinyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[(2E)-2-[(5Z)-5-[(2,4-dimethylphenyl)hydrazinylidene]-2,6-dioxocyclohex-3-en-1-ylidene]hydrazinyl]benzenesulfonic acid
PubChem CID54604875
Molecular FormulaC20H18N4O5S
Molecular Weight426.45 g/mol
Exact Mass426.10
IUPAC Name4-[(2E)-2-[(5Z)-5-[(2,4-dimethylphenyl)hydrazinylidene]-2,6-dioxocyclohex-3-en-1-ylidene]hydrazinyl]benzenesulfonic acid
SMILESCc1ccc(N/N=c2/ccc(=O)/c(=N\Nc3ccc(S(=O)(=O)O)cc3)c2=O)c(C)c1
InChIInChI=1S/C20H18N4O5S/c1-12-3-8-16(13(2)11-12)22-23-17-9-10-18(25)19(20(17)26)24-21-14-4-6-15(7-5-14)30(27,28)29/h3-11,21-22H,1-2H3,(H,27,28,29)/b23-17-,24-19+
InChIKeyNWPMRAPYSMETJV-VJDDLIIDSA-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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Frequently Asked Questions

What is the IUPAC name of 4-[(2E)-2-[(5Z)-5-[(2,4-dimethylphenyl)hydrazinylidene]-2,6-dioxocyclohex-3-en-1-ylidene]hydrazinyl]benzenesulfonic acid?
The IUPAC name of 4-[(2E)-2-[(5Z)-5-[(2,4-dimethylphenyl)hydrazinylidene]-2,6-dioxocyclohex-3-en-1-ylidene]hydrazinyl]benzenesulfonic acid (CID 54604875) is 4-[(2E)-2-[(5Z)-5-[(2,4-dimethylphenyl)hydrazinylidene]-2,6-dioxocyclohex-3-en-1-ylidene]hydrazinyl]benzenesulfonic acid.
What is the SMILES notation for 4-[(2E)-2-[(5Z)-5-[(2,4-dimethylphenyl)hydrazinylidene]-2,6-dioxocyclohex-3-en-1-ylidene]hydrazinyl]benzenesulfonic acid?
The canonical SMILES for 4-[(2E)-2-[(5Z)-5-[(2,4-dimethylphenyl)hydrazinylidene]-2,6-dioxocyclohex-3-en-1-ylidene]hydrazinyl]benzenesulfonic acid is Cc1ccc(N/N=c2/ccc(=O)/c(=N\Nc3ccc(S(=O)(=O)O)cc3)c2=O)c(C)c1.
What is the InChIKey of 4-[(2E)-2-[(5Z)-5-[(2,4-dimethylphenyl)hydrazinylidene]-2,6-dioxocyclohex-3-en-1-ylidene]hydrazinyl]benzenesulfonic acid?
The InChIKey is NWPMRAPYSMETJV-VJDDLIIDSA-N. The full InChI is InChI=1S/C20H18N4O5S/c1-12-3-8-16(13(2)11-12)22-23-17-9-10-18(25)19(20(17)26)24-21-14-4-6-15(7-5-14)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-[(2,4-dimethylphenyl)hydrazinylidene]-2,6-dioxocyclohex-3-en-1-ylidene]hydrazinyl]benzenesulfonic acid?
4-[(2E)-2-[(5Z)-5-[(2,4-dimethylphenyl)hydrazinylidene]-2,6-dioxocyclohex-3-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-[(2,4-dimethylphenyl)hydrazinylidene]-2,6-dioxocyclohex-3-en-1-ylidene]hydrazinyl]benzenesulfonic acid is sourced from PubChem (CID 54604875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).