disodium;(3Z)-3-[[4-[N-[4-[(2Z)-2-(6-benzamido-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]phenyl]-C-oxidocarbonimidoyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate

C37H24N6Na2O9S — CID 170841942

About disodium;(3Z)-3-[[4-[N-[4-[(2Z)-2-(6-benzamido-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]phenyl]-C-oxidocarbonimidoyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate

disodium;(3Z)-3-[[4-[N-[4-[(2Z)-2-(6-benzamido-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]phenyl]-C-oxidocarbonimidoyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate (PubChem CID 170841942) has the molecular formula C37H24N6Na2O9S and a molecular weight of 774.68 g/mol. Its IUPAC name is disodium;(3Z)-3-[[4-[N-[4-[(2Z)-2-(6-benzamido-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]phenyl]-C-oxidocarbonimidoyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate.

Molecular Properties

• Compound Name: disodium;(3Z)-3-[[4-[N-[4-[(2Z)-2-(6-benzamido-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]phenyl]-C-oxidocarbonimidoyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate
• PubChem CID: 170841942
• Molecular Formula: C37H24N6Na2O9S
• Molecular Weight: 774.68 g/mol
• Exact Mass: 774.11
• IUPAC Name: disodium;(3Z)-3-[[4-[N-[4-[(2Z)-2-(6-benzamido-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]phenyl]-C-oxidocarbonimidoyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate
• SMILES: O=C([O-])C1=C/C(=N\Nc2ccc(/C([O-])=N/c3ccc(N/N=C4/C(=O)c5ccc(NC(=O)c6ccccc6)cc5C=C4S(=O)(=O)O)cc3)cc2)C=CC1=O.[Na+].[Na+]
• InChI: InChI=1S/C37H26N6O9S.2Na/c44-31-17-15-28(20-30(31)37(48)49)42-40-25-8-6-22(7-9-25)36(47)38-24-10-12-26(13-11-24)41-43-33-32(53(50,51)52)19-23-18-27(14-16-29(23)34(33)45)39-35(46)21-4-2-1-3-5-21;;/h1-20,40-41H,(H,38,47)(H,39,46)(H,48,49)(H,50,51,52);;/q;2*+1/p-2/b42-28-,43-33+
• InChIKey: VZNLKQXPXYGTNY-ODSOWTRDSA-L
• XLogP: -3.14
• TPSA: 241.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.68
LogP ≤ 5	-3.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of disodium;(3Z)-3-[[4-[N-[4-[(2Z)-2-(6-benzamido-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]phenyl]-C-oxidocarbonimidoyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate?

The IUPAC name of disodium;(3Z)-3-[[4-[N-[4-[(2Z)-2-(6-benzamido-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]phenyl]-C-oxidocarbonimidoyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate (CID 170841942) is disodium;(3Z)-3-[[4-[N-[4-[(2Z)-2-(6-benzamido-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]phenyl]-C-oxidocarbonimidoyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate.

What is the SMILES notation for disodium;(3Z)-3-[[4-[N-[4-[(2Z)-2-(6-benzamido-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]phenyl]-C-oxidocarbonimidoyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate?

The canonical SMILES for disodium;(3Z)-3-[[4-[N-[4-[(2Z)-2-(6-benzamido-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]phenyl]-C-oxidocarbonimidoyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate is O=C([O-])C1=C/C(=N\Nc2ccc(/C([O-])=N/c3ccc(N/N=C4/C(=O)c5ccc(NC(=O)c6ccccc6)cc5C=C4S(=O)(=O)O)cc3)cc2)C=CC1=O.[Na+].[Na+].

What is the InChIKey of disodium;(3Z)-3-[[4-[N-[4-[(2Z)-2-(6-benzamido-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]phenyl]-C-oxidocarbonimidoyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate?

The InChIKey is VZNLKQXPXYGTNY-ODSOWTRDSA-L. The full InChI is InChI=1S/C37H26N6O9S.2Na/c44-31-17-15-28(20-30(31)37(48)49)42-40-25-8-6-22(7-9-25)36(47)38-24-10-12-26(13-11-24)41-43-33-32(53(50,51)52)19-23-18-27(14-16-29(23)34(33)45)39-35(46)21-4-2-1-3-5-21;;/h1-20,40-41H,(H,38,47)(H,39,46)(H,48,49)(H,50,51,52);;/q;2*+1/p-2/b42-28-,43-33+;;.

What are the key properties of disodium;(3Z)-3-[[4-[N-[4-[(2Z)-2-(6-benzamido-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]phenyl]-C-oxidocarbonimidoyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate?

disodium;(3Z)-3-[[4-[N-[4-[(2Z)-2-(6-benzamido-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]phenyl]-C-oxidocarbonimidoyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate has a molecular weight of 774.68 g/mol, XLogP of -3.14, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;(3Z)-3-[[4-[N-[4-[(2Z)-2-(6-benzamido-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]phenyl]-C-oxidocarbonimidoyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate is sourced from PubChem (CID 170841942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).