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

C33H26N8O5 — CID 6811512

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

3-[[4-[4-[[2,4-diamino-3-[(3-carboxyphenyl)diazenyl]-5-methylphenyl]diazenyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid (PubChem CID 6811512) has the molecular formula C33H26N8O5 and a molecular weight of 614.62 g/mol. Its IUPAC name is 3-[[4-[4-[[2,4-diamino-3-[(3-carboxyphenyl)diazenyl]-5-methylphenyl]diazenyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[4-[4-[[2,4-diamino-3-[(3-carboxyphenyl)diazenyl]-5-methylphenyl]diazenyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid
• PubChem CID: 6811512
• Molecular Formula: C33H26N8O5
• Molecular Weight: 614.62 g/mol
• Exact Mass: 614.20
• IUPAC Name: 3-[[4-[4-[[2,4-diamino-3-[(3-carboxyphenyl)diazenyl]-5-methylphenyl]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/c2cccc(C(=O)O)c2)c1N
• InChI: InChI=1S/C33H26N8O5/c1-18-15-27(30(35)31(29(18)34)41-39-24-4-2-3-21(16-24)32(43)44)40-37-23-11-7-20(8-12-23)19-5-9-22(10-6-19)36-38-25-13-14-28(42)26(17-25)33(45)46/h2-17,36H,34-35H2,1H3,(H,43,44)(H,45,46)/b38-25?,40-37+,41-39+
• InChIKey: RPHKOVFOEITVBD-GJQAUBFQSA-N
• XLogP: 7.27
• TPSA: 217.54 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	614.62
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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-3-[(3-carboxyphenyl)diazenyl]-5-methylphenyl]diazenyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid?

The IUPAC name of 3-[[4-[4-[[2,4-diamino-3-[(3-carboxyphenyl)diazenyl]-5-methylphenyl]diazenyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid (CID 6811512) is 3-[[4-[4-[[2,4-diamino-3-[(3-carboxyphenyl)diazenyl]-5-methylphenyl]diazenyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid.

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

The canonical SMILES for 3-[[4-[4-[[2,4-diamino-3-[(3-carboxyphenyl)diazenyl]-5-methylphenyl]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/c2cccc(C(=O)O)c2)c1N.

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

The InChIKey is RPHKOVFOEITVBD-GJQAUBFQSA-N. The full InChI is InChI=1S/C33H26N8O5/c1-18-15-27(30(35)31(29(18)34)41-39-24-4-2-3-21(16-24)32(43)44)40-37-23-11-7-20(8-12-23)19-5-9-22(10-6-19)36-38-25-13-14-28(42)26(17-25)33(45)46/h2-17,36H,34-35H2,1H3,(H,43,44)(H,45,46)/b38-25?,40-37+,41-39+.

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

3-[[4-[4-[[2,4-diamino-3-[(3-carboxyphenyl)diazenyl]-5-methylphenyl]diazenyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid has a molecular weight of 614.62 g/mol, XLogP of 7.27, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[4-[[2,4-diamino-3-[(3-carboxyphenyl)diazenyl]-5-methylphenyl]diazenyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid is sourced from PubChem (CID 6811512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).