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

C20H17N4NaO5S — CID 91617503

IUPACsodium 4-[(2E)-2-[(5Z)-5-[(2-ethylphenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonate
SMILESCCc1ccccc1N/N=c1/c(=O)cc/c(=N\Nc2ccc(S(=O)(=O)[O-])cc2)c1=O.[Na+]
InChIInChI=1S/C20H18N4O5S.Na/c1-2-13-5-3-4-6-16(13)22-24-19-18(25)12-11-17(20(19)26)23-21-14-7-9-15(10-8-14)30(27,28)29;/h3-12,21-22H,2H2,1H3,(H,27,28,29);/q;+1/p-1/b23-17+,24-19-;
InChIKeyOXKOMXJZBUEZCG-UDISZFTJSA-M
MW448.44 g/mol
LogP-2.39
Rot. Bonds6

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

sodium 4-[(2E)-2-[(5Z)-5-[(2-ethylphenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonate (PubChem CID 91617503) has the molecular formula C20H17N4NaO5S and a molecular weight of 448.44 g/mol. Its IUPAC name is sodium 4-[(2E)-2-[(5Z)-5-[(2-ethylphenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonate.

Molecular Properties

Compound Namesodium 4-[(2E)-2-[(5Z)-5-[(2-ethylphenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonate
PubChem CID91617503
Molecular FormulaC20H17N4NaO5S
Molecular Weight448.44 g/mol
Exact Mass448.08
IUPAC Namesodium 4-[(2E)-2-[(5Z)-5-[(2-ethylphenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonate
SMILESCCc1ccccc1N/N=c1/c(=O)cc/c(=N\Nc2ccc(S(=O)(=O)[O-])cc2)c1=O.[Na+]
InChIInChI=1S/C20H18N4O5S.Na/c1-2-13-5-3-4-6-16(13)22-24-19-18(25)12-11-17(20(19)26)23-21-14-7-9-15(10-8-14)30(27,28)29;/h3-12,21-22H,2H2,1H3,(H,27,28,29);/q;+1/p-1/b23-17+,24-19-;
InChIKeyOXKOMXJZBUEZCG-UDISZFTJSA-M
XLogP-2.39
TPSA140.12 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.44
LogP ≤ 5-2.39
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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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-[(2,3-dimethylphenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonic acid
CID 91617508
sodium 4-hydroxy-3-[(2E)-2-[(5Z)-5-[(4-nitrophenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonate
CID 6366306
disodium;4-[(2Z)-2-[(5Z)-4,6-dioxo-5-(phenylhydrazinylidene)cyclohex-2-en-1-ylidene]hydrazinyl]-5-oxido-7-sulfonaphthalene-2-sulfonate
CID 170846787
disodium;4-[(2E)-2-[(5Z)-4,6-dioxo-5-[(4-sulfonatonaphthalen-1-yl)hydrazinylidene]cyclohex-2-en-1-ylidene]hydrazinyl]naphthalene-1-sulfonate
CID 71773123
(6E)-2,6-bis(phenylhydrazinylidene)cyclohex-4-ene-1,3-dione;ethane;nitromethane
CID 172959457
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
sodium 3-[2-[5-[(3-amino-4-nitrophenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]-4-methoxybenzenesulfonate
CID 102269059
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-[2-[4-[(4-sulfonatophenyl)hydrazinylidene]cyclohexylidene]hydrazinyl]benzenesulfonate
CID 2831877
trisodium;(3Z)-5-[(2Z)-2-[(5E)-5-[[3-[3-methyl-5-oxo-4-[(4-sulfonatophenyl)diazenyl]-4H-pyrazol-1-yl]phenyl]hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]-4-oxo-3-(phenylhydrazinylidene)naphthalene-2,7-disulfonate
CID 146678157

Frequently Asked Questions

What is the IUPAC name of sodium 4-[(2E)-2-[(5Z)-5-[(2-ethylphenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonate?
The IUPAC name of sodium 4-[(2E)-2-[(5Z)-5-[(2-ethylphenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonate (CID 91617503) is sodium 4-[(2E)-2-[(5Z)-5-[(2-ethylphenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonate.
What is the SMILES notation for sodium 4-[(2E)-2-[(5Z)-5-[(2-ethylphenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonate?
The canonical SMILES for sodium 4-[(2E)-2-[(5Z)-5-[(2-ethylphenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonate is CCc1ccccc1N/N=c1/c(=O)cc/c(=N\Nc2ccc(S(=O)(=O)[O-])cc2)c1=O.[Na+].
What is the InChIKey of sodium 4-[(2E)-2-[(5Z)-5-[(2-ethylphenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonate?
The InChIKey is OXKOMXJZBUEZCG-UDISZFTJSA-M. The full InChI is InChI=1S/C20H18N4O5S.Na/c1-2-13-5-3-4-6-16(13)22-24-19-18(25)12-11-17(20(19)26)23-21-14-7-9-15(10-8-14)30(27,28)29;/h3-12,21-22H,2H2,1H3,(H,27,28,29);/q;+1/p-1/b23-17+,24-19-;.
What are the key properties of sodium 4-[(2E)-2-[(5Z)-5-[(2-ethylphenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonate?
sodium 4-[(2E)-2-[(5Z)-5-[(2-ethylphenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonate has a molecular weight of 448.44 g/mol, XLogP of -2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[(2E)-2-[(5Z)-5-[(2-ethylphenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonate is sourced from PubChem (CID 91617503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).