disodium;5-nitro-2-[[5-[(4-nitrophenyl)hydrazinylidene]-4,6-dioxo-3-[(4-sulfonatophenyl)hydrazinylidene]cyclohexen-1-yl]diazenyl]benzenesulfonate

C24H14N8Na2O12S2 — CID 57354680

About disodium;5-nitro-2-[[5-[(4-nitrophenyl)hydrazinylidene]-4,6-dioxo-3-[(4-sulfonatophenyl)hydrazinylidene]cyclohexen-1-yl]diazenyl]benzenesulfonate

disodium;5-nitro-2-[[5-[(4-nitrophenyl)hydrazinylidene]-4,6-dioxo-3-[(4-sulfonatophenyl)hydrazinylidene]cyclohexen-1-yl]diazenyl]benzenesulfonate (PubChem CID 57354680) has the molecular formula C24H14N8Na2O12S2 and a molecular weight of 716.53 g/mol. Its IUPAC name is disodium;5-nitro-2-[[5-[(4-nitrophenyl)hydrazinylidene]-4,6-dioxo-3-[(4-sulfonatophenyl)hydrazinylidene]cyclohexen-1-yl]diazenyl]benzenesulfonate.

Molecular Properties

• Compound Name: disodium;5-nitro-2-[[5-[(4-nitrophenyl)hydrazinylidene]-4,6-dioxo-3-[(4-sulfonatophenyl)hydrazinylidene]cyclohexen-1-yl]diazenyl]benzenesulfonate
• PubChem CID: 57354680
• Molecular Formula: C24H14N8Na2O12S2
• Molecular Weight: 716.53 g/mol
• Exact Mass: 716.00
• IUPAC Name: disodium;5-nitro-2-[[5-[(4-nitrophenyl)hydrazinylidene]-4,6-dioxo-3-[(4-sulfonatophenyl)hydrazinylidene]cyclohexen-1-yl]diazenyl]benzenesulfonate
• SMILES: O=c1c(/N=N/c2ccc([N+](=O)[O-])cc2S(=O)(=O)[O-])cc(=NNc2ccc(S(=O)(=O)[O-])cc2)c(=O)c1=NNc1ccc([N+](=O)[O-])cc1.[Na+].[Na+]
• InChI: InChI=1S/C24H16N8O12S2.2Na/c33-23-19(28-25-14-3-8-17(9-4-14)45(39,40)41)12-20(24(34)22(23)30-26-13-1-5-15(6-2-13)31(35)36)29-27-18-10-7-16(32(37)38)11-21(18)46(42,43)44;;/h1-12,25-26H,(H,39,40,41)(H,42,43,44);;/q;2*+1/p-2/b28-19?,29-27+,30-22?
• InChIKey: KEQBAHIZWUCDNL-JCAUIXAISA-L
• XLogP: -4.81
• TPSA: 308.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.53
LogP ≤ 5	-4.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of disodium;5-nitro-2-[[5-[(4-nitrophenyl)hydrazinylidene]-4,6-dioxo-3-[(4-sulfonatophenyl)hydrazinylidene]cyclohexen-1-yl]diazenyl]benzenesulfonate?

The IUPAC name of disodium;5-nitro-2-[[5-[(4-nitrophenyl)hydrazinylidene]-4,6-dioxo-3-[(4-sulfonatophenyl)hydrazinylidene]cyclohexen-1-yl]diazenyl]benzenesulfonate (CID 57354680) is disodium;5-nitro-2-[[5-[(4-nitrophenyl)hydrazinylidene]-4,6-dioxo-3-[(4-sulfonatophenyl)hydrazinylidene]cyclohexen-1-yl]diazenyl]benzenesulfonate.

What is the SMILES notation for disodium;5-nitro-2-[[5-[(4-nitrophenyl)hydrazinylidene]-4,6-dioxo-3-[(4-sulfonatophenyl)hydrazinylidene]cyclohexen-1-yl]diazenyl]benzenesulfonate?

The canonical SMILES for disodium;5-nitro-2-[[5-[(4-nitrophenyl)hydrazinylidene]-4,6-dioxo-3-[(4-sulfonatophenyl)hydrazinylidene]cyclohexen-1-yl]diazenyl]benzenesulfonate is O=c1c(/N=N/c2ccc([N+](=O)[O-])cc2S(=O)(=O)[O-])cc(=NNc2ccc(S(=O)(=O)[O-])cc2)c(=O)c1=NNc1ccc([N+](=O)[O-])cc1.[Na+].[Na+].

What is the InChIKey of disodium;5-nitro-2-[[5-[(4-nitrophenyl)hydrazinylidene]-4,6-dioxo-3-[(4-sulfonatophenyl)hydrazinylidene]cyclohexen-1-yl]diazenyl]benzenesulfonate?

The InChIKey is KEQBAHIZWUCDNL-JCAUIXAISA-L. The full InChI is InChI=1S/C24H16N8O12S2.2Na/c33-23-19(28-25-14-3-8-17(9-4-14)45(39,40)41)12-20(24(34)22(23)30-26-13-1-5-15(6-2-13)31(35)36)29-27-18-10-7-16(32(37)38)11-21(18)46(42,43)44;;/h1-12,25-26H,(H,39,40,41)(H,42,43,44);;/q;2*+1/p-2/b28-19?,29-27+,30-22?;;.

What are the key properties of disodium;5-nitro-2-[[5-[(4-nitrophenyl)hydrazinylidene]-4,6-dioxo-3-[(4-sulfonatophenyl)hydrazinylidene]cyclohexen-1-yl]diazenyl]benzenesulfonate?

disodium;5-nitro-2-[[5-[(4-nitrophenyl)hydrazinylidene]-4,6-dioxo-3-[(4-sulfonatophenyl)hydrazinylidene]cyclohexen-1-yl]diazenyl]benzenesulfonate has a molecular weight of 716.53 g/mol, XLogP of -4.81, 10 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;5-nitro-2-[[5-[(4-nitrophenyl)hydrazinylidene]-4,6-dioxo-3-[(4-sulfonatophenyl)hydrazinylidene]cyclohexen-1-yl]diazenyl]benzenesulfonate is sourced from PubChem (CID 57354680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).