sodium 4-hydroxy-3-[(2E)-2-[(5Z)-5-[(4-nitrophenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonate

C18H12N5NaO8S — CID 6366306

About sodium 4-hydroxy-3-[(2E)-2-[(5Z)-5-[(4-nitrophenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonate

sodium 4-hydroxy-3-[(2E)-2-[(5Z)-5-[(4-nitrophenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonate (PubChem CID 6366306) has the molecular formula C18H12N5NaO8S and a molecular weight of 481.38 g/mol. Its IUPAC name is sodium 4-hydroxy-3-[(2E)-2-[(5Z)-5-[(4-nitrophenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonate.

Molecular Properties

• Compound Name: sodium 4-hydroxy-3-[(2E)-2-[(5Z)-5-[(4-nitrophenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonate
• PubChem CID: 6366306
• Molecular Formula: C18H12N5NaO8S
• Molecular Weight: 481.38 g/mol
• Exact Mass: 481.03
• IUPAC Name: sodium 4-hydroxy-3-[(2E)-2-[(5Z)-5-[(4-nitrophenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonate
• SMILES: O=c1cc/c(=N\Nc2cc(S(=O)(=O)[O-])ccc2O)c(=O)/c1=N\Nc1ccc([N+](=O)[O-])cc1.[Na+]
• InChI: InChI=1S/C18H13N5O8S.Na/c24-15-7-5-12(32(29,30)31)9-14(15)21-20-13-6-8-16(25)17(18(13)26)22-19-10-1-3-11(4-2-10)23(27)28;/h1-9,19,21,24H,(H,29,30,31);/q;+1/p-1/b20-13+,22-17-
• InChIKey: PFGJPUCSTAEOOR-GHIVDBPDSA-M
• XLogP: -3.34
• TPSA: 203.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.38
LogP ≤ 5	-3.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium 4-hydroxy-3-[(2E)-2-[(5Z)-5-[(4-nitrophenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonate?

The IUPAC name of sodium 4-hydroxy-3-[(2E)-2-[(5Z)-5-[(4-nitrophenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonate (CID 6366306) is sodium 4-hydroxy-3-[(2E)-2-[(5Z)-5-[(4-nitrophenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonate.

What is the SMILES notation for sodium 4-hydroxy-3-[(2E)-2-[(5Z)-5-[(4-nitrophenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonate?

The canonical SMILES for sodium 4-hydroxy-3-[(2E)-2-[(5Z)-5-[(4-nitrophenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonate is O=c1cc/c(=N\Nc2cc(S(=O)(=O)[O-])ccc2O)c(=O)/c1=N\Nc1ccc([N+](=O)[O-])cc1.[Na+].

What is the InChIKey of sodium 4-hydroxy-3-[(2E)-2-[(5Z)-5-[(4-nitrophenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonate?

The InChIKey is PFGJPUCSTAEOOR-GHIVDBPDSA-M. The full InChI is InChI=1S/C18H13N5O8S.Na/c24-15-7-5-12(32(29,30)31)9-14(15)21-20-13-6-8-16(25)17(18(13)26)22-19-10-1-3-11(4-2-10)23(27)28;/h1-9,19,21,24H,(H,29,30,31);/q;+1/p-1/b20-13+,22-17-;.

What are the key properties of sodium 4-hydroxy-3-[(2E)-2-[(5Z)-5-[(4-nitrophenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonate?

sodium 4-hydroxy-3-[(2E)-2-[(5Z)-5-[(4-nitrophenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonate has a molecular weight of 481.38 g/mol, XLogP of -3.34, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 4-hydroxy-3-[(2E)-2-[(5Z)-5-[(4-nitrophenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonate is sourced from PubChem (CID 6366306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).