trisodium;(3E)-3-[[4-[4-[[2,4-diamino-5-[(2,4-disulfonatophenyl)diazenyl]phenyl]diazenyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate

C31H21N8Na3O9S2 — CID 6506384

About trisodium;(3E)-3-[[4-[4-[[2,4-diamino-5-[(2,4-disulfonatophenyl)diazenyl]phenyl]diazenyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate

trisodium;(3E)-3-[[4-[4-[[2,4-diamino-5-[(2,4-disulfonatophenyl)diazenyl]phenyl]diazenyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate (PubChem CID 6506384) has the molecular formula C31H21N8Na3O9S2 and a molecular weight of 782.66 g/mol. Its IUPAC name is trisodium;(3E)-3-[[4-[4-[[2,4-diamino-5-[(2,4-disulfonatophenyl)diazenyl]phenyl]diazenyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate.

Molecular Properties

• Compound Name: trisodium;(3E)-3-[[4-[4-[[2,4-diamino-5-[(2,4-disulfonatophenyl)diazenyl]phenyl]diazenyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate
• PubChem CID: 6506384
• Molecular Formula: C31H21N8Na3O9S2
• Molecular Weight: 782.66 g/mol
• Exact Mass: 782.06
• IUPAC Name: trisodium;(3E)-3-[[4-[4-[[2,4-diamino-5-[(2,4-disulfonatophenyl)diazenyl]phenyl]diazenyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate
• SMILES: Nc1cc(N)c(/N=N/c2ccc(S(=O)(=O)[O-])cc2S(=O)(=O)[O-])cc1/N=N/c1ccc(-c2ccc(N/N=C3\C=CC(=O)C(C(=O)[O-])=C3)cc2)cc1.[Na+].[Na+].[Na+]
• InChI: InChI=1S/C31H24N8O9S2.3Na/c32-24-15-25(33)28(39-37-26-11-10-22(49(43,44)45)14-30(26)50(46,47)48)16-27(24)38-35-20-7-3-18(4-8-20)17-1-5-19(6-2-17)34-36-21-9-12-29(40)23(13-21)31(41)42;;;/h1-16,34H,32-33H2,(H,41,42)(H,43,44,45)(H,46,47,48);;;/q;3*+1/p-3/b36-21+,38-35+,39-37+
• InChIKey: GGSGDDUPJKWROL-YZGHLCJRSA-K
• XLogP: -5.25
• TPSA: 297.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.66
LogP ≤ 5	-5.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trisodium;(3E)-3-[[4-[4-[[2,4-diamino-5-[(2,4-disulfonatophenyl)diazenyl]phenyl]diazenyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate?

The IUPAC name of trisodium;(3E)-3-[[4-[4-[[2,4-diamino-5-[(2,4-disulfonatophenyl)diazenyl]phenyl]diazenyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate (CID 6506384) is trisodium;(3E)-3-[[4-[4-[[2,4-diamino-5-[(2,4-disulfonatophenyl)diazenyl]phenyl]diazenyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate.

What is the SMILES notation for trisodium;(3E)-3-[[4-[4-[[2,4-diamino-5-[(2,4-disulfonatophenyl)diazenyl]phenyl]diazenyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate?

The canonical SMILES for trisodium;(3E)-3-[[4-[4-[[2,4-diamino-5-[(2,4-disulfonatophenyl)diazenyl]phenyl]diazenyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate is Nc1cc(N)c(/N=N/c2ccc(S(=O)(=O)[O-])cc2S(=O)(=O)[O-])cc1/N=N/c1ccc(-c2ccc(N/N=C3\C=CC(=O)C(C(=O)[O-])=C3)cc2)cc1.[Na+].[Na+].[Na+].

What is the InChIKey of trisodium;(3E)-3-[[4-[4-[[2,4-diamino-5-[(2,4-disulfonatophenyl)diazenyl]phenyl]diazenyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate?

The InChIKey is GGSGDDUPJKWROL-YZGHLCJRSA-K. The full InChI is InChI=1S/C31H24N8O9S2.3Na/c32-24-15-25(33)28(39-37-26-11-10-22(49(43,44)45)14-30(26)50(46,47)48)16-27(24)38-35-20-7-3-18(4-8-20)17-1-5-19(6-2-17)34-36-21-9-12-29(40)23(13-21)31(41)42;;;/h1-16,34H,32-33H2,(H,41,42)(H,43,44,45)(H,46,47,48);;;/q;3*+1/p-3/b36-21+,38-35+,39-37+;;;.

What are the key properties of trisodium;(3E)-3-[[4-[4-[[2,4-diamino-5-[(2,4-disulfonatophenyl)diazenyl]phenyl]diazenyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate?

trisodium;(3E)-3-[[4-[4-[[2,4-diamino-5-[(2,4-disulfonatophenyl)diazenyl]phenyl]diazenyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate has a molecular weight of 782.66 g/mol, XLogP of -5.25, 10 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for trisodium;(3E)-3-[[4-[4-[[2,4-diamino-5-[(2,4-disulfonatophenyl)diazenyl]phenyl]diazenyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate is sourced from PubChem (CID 6506384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).