3-[[4-[4-[[2,4-diamino-5-methyl-3-[[4-(4-sulfophenyl)phenyl]diazenyl]phenyl]diazenyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid

C38H30N8O6S — CID 6823276

About 3-[[4-[4-[[2,4-diamino-5-methyl-3-[[4-(4-sulfophenyl)phenyl]diazenyl]phenyl]diazenyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid

3-[[4-[4-[[2,4-diamino-5-methyl-3-[[4-(4-sulfophenyl)phenyl]diazenyl]phenyl]diazenyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid (PubChem CID 6823276) has the molecular formula C38H30N8O6S and a molecular weight of 726.78 g/mol. Its IUPAC name is 3-[[4-[4-[[2,4-diamino-5-methyl-3-[[4-(4-sulfophenyl)phenyl]diazenyl]phenyl]diazenyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[4-[4-[[2,4-diamino-5-methyl-3-[[4-(4-sulfophenyl)phenyl]diazenyl]phenyl]diazenyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid
• PubChem CID: 6823276
• Molecular Formula: C38H30N8O6S
• Molecular Weight: 726.78 g/mol
• Exact Mass: 726.20
• IUPAC Name: 3-[[4-[4-[[2,4-diamino-5-methyl-3-[[4-(4-sulfophenyl)phenyl]diazenyl]phenyl]diazenyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid
• SMILES: Cc1cc(/N=N/c2ccc(-c3ccc(NN=C4C=CC(=O)C(C(=O)O)=C4)cc3)cc2)c(N)c(/N=N/c2ccc(-c3ccc(S(=O)(=O)O)cc3)cc2)c1N
• InChI: InChI=1S/C38H30N8O6S/c1-22-20-33(36(40)37(35(22)39)46-43-29-14-6-25(7-15-29)26-8-17-31(18-9-26)53(50,51)52)45-42-28-12-4-24(5-13-28)23-2-10-27(11-3-23)41-44-30-16-19-34(47)32(21-30)38(48)49/h2-21,41H,39-40H2,1H3,(H,48,49)(H,50,51,52)/b44-30?,45-42+,46-43+
• InChIKey: TYGXHPQAUWHEJG-TYSBDCSNSA-N
• XLogP: 8.49
• TPSA: 234.61 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	726.78
LogP ≤ 5	8.49
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

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 3-[[4-[4-[[2,4-diamino-5-methyl-3-[[4-(4-sulfophenyl)phenyl]diazenyl]phenyl]diazenyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid?

The IUPAC name of 3-[[4-[4-[[2,4-diamino-5-methyl-3-[[4-(4-sulfophenyl)phenyl]diazenyl]phenyl]diazenyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid (CID 6823276) is 3-[[4-[4-[[2,4-diamino-5-methyl-3-[[4-(4-sulfophenyl)phenyl]diazenyl]phenyl]diazenyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid.

What is the SMILES notation for 3-[[4-[4-[[2,4-diamino-5-methyl-3-[[4-(4-sulfophenyl)phenyl]diazenyl]phenyl]diazenyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid?

The canonical SMILES for 3-[[4-[4-[[2,4-diamino-5-methyl-3-[[4-(4-sulfophenyl)phenyl]diazenyl]phenyl]diazenyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid is Cc1cc(/N=N/c2ccc(-c3ccc(NN=C4C=CC(=O)C(C(=O)O)=C4)cc3)cc2)c(N)c(/N=N/c2ccc(-c3ccc(S(=O)(=O)O)cc3)cc2)c1N.

What is the InChIKey of 3-[[4-[4-[[2,4-diamino-5-methyl-3-[[4-(4-sulfophenyl)phenyl]diazenyl]phenyl]diazenyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid?

The InChIKey is TYGXHPQAUWHEJG-TYSBDCSNSA-N. The full InChI is InChI=1S/C38H30N8O6S/c1-22-20-33(36(40)37(35(22)39)46-43-29-14-6-25(7-15-29)26-8-17-31(18-9-26)53(50,51)52)45-42-28-12-4-24(5-13-28)23-2-10-27(11-3-23)41-44-30-16-19-34(47)32(21-30)38(48)49/h2-21,41H,39-40H2,1H3,(H,48,49)(H,50,51,52)/b44-30?,45-42+,46-43+.

What are the key properties of 3-[[4-[4-[[2,4-diamino-5-methyl-3-[[4-(4-sulfophenyl)phenyl]diazenyl]phenyl]diazenyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid?

3-[[4-[4-[[2,4-diamino-5-methyl-3-[[4-(4-sulfophenyl)phenyl]diazenyl]phenyl]diazenyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid has a molecular weight of 726.78 g/mol, XLogP of 8.49, 10 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[4-[[2,4-diamino-5-methyl-3-[[4-(4-sulfophenyl)phenyl]diazenyl]phenyl]diazenyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid is sourced from PubChem (CID 6823276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).