sodium 4-[(2E)-2-[(5E)-5-[(2,4-dimethylphenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonate

C20H17N4NaO5S — CID 23677844

IUPACsodium 4-[(2E)-2-[(5E)-5-[(2,4-dimethylphenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonate
SMILESCc1ccc(N/N=c2\c(=O)cc/c(=N\Nc3ccc(S(=O)(=O)[O-])cc3)c2=O)c(C)c1.[Na+]
InChIInChI=1S/C20H18N4O5S.Na/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);/q;+1/p-1/b23-17+,24-19+;
InChIKeyVRDAELYOGRCZQD-JVZMBASTSA-M
MW448.44 g/mol
LogP-2.34
Rot. Bonds5

About sodium 4-[(2E)-2-[(5E)-5-[(2,4-dimethylphenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonate

sodium 4-[(2E)-2-[(5E)-5-[(2,4-dimethylphenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonate (PubChem CID 23677844) has the molecular formula C20H17N4NaO5S and a molecular weight of 448.44 g/mol. Its IUPAC name is sodium 4-[(2E)-2-[(5E)-5-[(2,4-dimethylphenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonate.

Molecular Properties

Compound Namesodium 4-[(2E)-2-[(5E)-5-[(2,4-dimethylphenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonate
PubChem CID23677844
Molecular FormulaC20H17N4NaO5S
Molecular Weight448.44 g/mol
Exact Mass448.08
IUPAC Namesodium 4-[(2E)-2-[(5E)-5-[(2,4-dimethylphenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonate
SMILESCc1ccc(N/N=c2\c(=O)cc/c(=N\Nc3ccc(S(=O)(=O)[O-])cc3)c2=O)c(C)c1.[Na+]
InChIInChI=1S/C20H18N4O5S.Na/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);/q;+1/p-1/b23-17+,24-19+;
InChIKeyVRDAELYOGRCZQD-JVZMBASTSA-M
XLogP-2.34
TPSA140.12 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 ≤ 5-2.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 sodium 4-[(2E)-2-[(5E)-5-[(2,4-dimethylphenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonate?
The IUPAC name of sodium 4-[(2E)-2-[(5E)-5-[(2,4-dimethylphenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonate (CID 23677844) is sodium 4-[(2E)-2-[(5E)-5-[(2,4-dimethylphenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonate.
What is the SMILES notation for sodium 4-[(2E)-2-[(5E)-5-[(2,4-dimethylphenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonate?
The canonical SMILES for sodium 4-[(2E)-2-[(5E)-5-[(2,4-dimethylphenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonate is Cc1ccc(N/N=c2\c(=O)cc/c(=N\Nc3ccc(S(=O)(=O)[O-])cc3)c2=O)c(C)c1.[Na+].
What is the InChIKey of sodium 4-[(2E)-2-[(5E)-5-[(2,4-dimethylphenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonate?
The InChIKey is VRDAELYOGRCZQD-JVZMBASTSA-M. The full InChI is InChI=1S/C20H18N4O5S.Na/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);/q;+1/p-1/b23-17+,24-19+;.
What are the key properties of sodium 4-[(2E)-2-[(5E)-5-[(2,4-dimethylphenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonate?
sodium 4-[(2E)-2-[(5E)-5-[(2,4-dimethylphenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonate has a molecular weight of 448.44 g/mol, XLogP of -2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[(2E)-2-[(5E)-5-[(2,4-dimethylphenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonate is sourced from PubChem (CID 23677844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).