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

C34H30N8O6S — CID 6335858

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

(3Z)-3-[[4-[4-[[2,6-diamino-3-methyl-5-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-3-methylphenyl]-2-methylphenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid (PubChem CID 6335858) has the molecular formula C34H30N8O6S and a molecular weight of 678.73 g/mol. Its IUPAC name is (3Z)-3-[[4-[4-[[2,6-diamino-3-methyl-5-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-3-methylphenyl]-2-methylphenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid.

Molecular Properties

• Compound Name: (3Z)-3-[[4-[4-[[2,6-diamino-3-methyl-5-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-3-methylphenyl]-2-methylphenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid
• PubChem CID: 6335858
• Molecular Formula: C34H30N8O6S
• Molecular Weight: 678.73 g/mol
• Exact Mass: 678.20
• IUPAC Name: (3Z)-3-[[4-[4-[[2,6-diamino-3-methyl-5-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-3-methylphenyl]-2-methylphenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid
• SMILES: Cc1cc(-c2ccc(N/N=C3/C=CC(=O)C(C(=O)O)=C3)c(C)c2)ccc1/N=N/c1c(N)c(C)cc(/N=N/c2ccc(S(=O)(=O)O)cc2)c1N
• InChI: InChI=1S/C34H30N8O6S/c1-18-14-21(4-11-27(18)39-38-24-8-13-30(43)26(17-24)34(44)45)22-5-12-28(19(2)15-22)40-42-33-31(35)20(3)16-29(32(33)36)41-37-23-6-9-25(10-7-23)49(46,47)48/h4-17,39H,35-36H2,1-3H3,(H,44,45)(H,46,47,48)/b38-24-,41-37+,42-40+
• InChIKey: YQQQLGUPOHYGKN-SRQSZGOOSA-N
• XLogP: 7.44
• TPSA: 234.61 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	678.73
LogP ≤ 5	7.44
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 (3Z)-3-[[4-[4-[[2,6-diamino-3-methyl-5-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-3-methylphenyl]-2-methylphenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid?

The IUPAC name of (3Z)-3-[[4-[4-[[2,6-diamino-3-methyl-5-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-3-methylphenyl]-2-methylphenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid (CID 6335858) is (3Z)-3-[[4-[4-[[2,6-diamino-3-methyl-5-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-3-methylphenyl]-2-methylphenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid.

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

The canonical SMILES for (3Z)-3-[[4-[4-[[2,6-diamino-3-methyl-5-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-3-methylphenyl]-2-methylphenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid is Cc1cc(-c2ccc(N/N=C3/C=CC(=O)C(C(=O)O)=C3)c(C)c2)ccc1/N=N/c1c(N)c(C)cc(/N=N/c2ccc(S(=O)(=O)O)cc2)c1N.

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

The InChIKey is YQQQLGUPOHYGKN-SRQSZGOOSA-N. The full InChI is InChI=1S/C34H30N8O6S/c1-18-14-21(4-11-27(18)39-38-24-8-13-30(43)26(17-24)34(44)45)22-5-12-28(19(2)15-22)40-42-33-31(35)20(3)16-29(32(33)36)41-37-23-6-9-25(10-7-23)49(46,47)48/h4-17,39H,35-36H2,1-3H3,(H,44,45)(H,46,47,48)/b38-24-,41-37+,42-40+.

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

(3Z)-3-[[4-[4-[[2,6-diamino-3-methyl-5-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-3-methylphenyl]-2-methylphenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid has a molecular weight of 678.73 g/mol, XLogP of 7.44, 9 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-3-[[4-[4-[[2,6-diamino-3-methyl-5-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-3-methylphenyl]-2-methylphenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid is sourced from PubChem (CID 6335858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).