sodium;bis(2-[[(E)-1-anilino-1-oxido-3-oxobut-1-en-2-yl]diazenyl]-5-sulfamoylphenolate);cobalt(3+)

C32H28CoN8NaO10S2 — CID 165360930

About sodium;bis(2-[[(E)-1-anilino-1-oxido-3-oxobut-1-en-2-yl]diazenyl]-5-sulfamoylphenolate);cobalt(3+)

sodium;bis(2-[[(E)-1-anilino-1-oxido-3-oxobut-1-en-2-yl]diazenyl]-5-sulfamoylphenolate);cobalt(3+) (PubChem CID 165360930) has the molecular formula C32H28CoN8NaO10S2 and a molecular weight of 830.68 g/mol. Its IUPAC name is sodium;bis(2-[[(E)-1-anilino-1-oxido-3-oxobut-1-en-2-yl]diazenyl]-5-sulfamoylphenolate);cobalt(3+).

Molecular Properties

• Compound Name: sodium;bis(2-[[(E)-1-anilino-1-oxido-3-oxobut-1-en-2-yl]diazenyl]-5-sulfamoylphenolate);cobalt(3+)
• PubChem CID: 165360930
• Molecular Formula: C32H28CoN8NaO10S2
• Molecular Weight: 830.68 g/mol
• Exact Mass: 830.06
• IUPAC Name: sodium;bis(2-[[(E)-1-anilino-1-oxido-3-oxobut-1-en-2-yl]diazenyl]-5-sulfamoylphenolate);cobalt(3+)
• SMILES: CC(=O)C(/N=N/c1ccc(S(N)(=O)=O)cc1[O-])=C(\[O-])Nc1ccccc1.CC(=O)C(/N=N/c1ccc(S(N)(=O)=O)cc1[O-])=C(\[O-])Nc1ccccc1.[Co+3].[Na+]
• InChI: InChI=1S/2C16H16N4O5S.Co.Na/c2*1-10(21)15(16(23)18-11-5-3-2-4-6-11)20-19-13-8-7-12(9-14(13)22)26(17,24)25;;/h2*2-9,18,22-23H,1H3,(H2,17,24,25);;/q;;+3;+1/p-4/b2*16-15+,20-19+
• InChIKey: CAWHFNOFERPZKK-HVUQCMGISA-J
• XLogP: -1.55
• TPSA: 320.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	830.68
LogP ≤ 5	-1.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;bis(2-[[(E)-1-anilino-1-oxido-3-oxobut-1-en-2-yl]diazenyl]-5-sulfamoylphenolate);cobalt(3+)?

The IUPAC name of sodium;bis(2-[[(E)-1-anilino-1-oxido-3-oxobut-1-en-2-yl]diazenyl]-5-sulfamoylphenolate);cobalt(3+) (CID 165360930) is sodium;bis(2-[[(E)-1-anilino-1-oxido-3-oxobut-1-en-2-yl]diazenyl]-5-sulfamoylphenolate);cobalt(3+).

What is the SMILES notation for sodium;bis(2-[[(E)-1-anilino-1-oxido-3-oxobut-1-en-2-yl]diazenyl]-5-sulfamoylphenolate);cobalt(3+)?

The canonical SMILES for sodium;bis(2-[[(E)-1-anilino-1-oxido-3-oxobut-1-en-2-yl]diazenyl]-5-sulfamoylphenolate);cobalt(3+) is CC(=O)C(/N=N/c1ccc(S(N)(=O)=O)cc1[O-])=C(\[O-])Nc1ccccc1.CC(=O)C(/N=N/c1ccc(S(N)(=O)=O)cc1[O-])=C(\[O-])Nc1ccccc1.[Co+3].[Na+].

What is the InChIKey of sodium;bis(2-[[(E)-1-anilino-1-oxido-3-oxobut-1-en-2-yl]diazenyl]-5-sulfamoylphenolate);cobalt(3+)?

The InChIKey is CAWHFNOFERPZKK-HVUQCMGISA-J. The full InChI is InChI=1S/2C16H16N4O5S.Co.Na/c2*1-10(21)15(16(23)18-11-5-3-2-4-6-11)20-19-13-8-7-12(9-14(13)22)26(17,24)25;;/h2*2-9,18,22-23H,1H3,(H2,17,24,25);;/q;;+3;+1/p-4/b2*16-15+,20-19+;;.

What are the key properties of sodium;bis(2-[[(E)-1-anilino-1-oxido-3-oxobut-1-en-2-yl]diazenyl]-5-sulfamoylphenolate);cobalt(3+)?

sodium;bis(2-[[(E)-1-anilino-1-oxido-3-oxobut-1-en-2-yl]diazenyl]-5-sulfamoylphenolate);cobalt(3+) has a molecular weight of 830.68 g/mol, XLogP of -1.55, 12 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;bis(2-[[(E)-1-anilino-1-oxido-3-oxobut-1-en-2-yl]diazenyl]-5-sulfamoylphenolate);cobalt(3+) is sourced from PubChem (CID 165360930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).