6-amino-7-[[4-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]-3-sulfophenyl]diazenyl]-2-phenylbenzotriazole-5-sulfonic acid

C26H19N7O11S3 — CID 134867953

About 6-amino-7-[[4-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]-3-sulfophenyl]diazenyl]-2-phenylbenzotriazole-5-sulfonic acid

6-amino-7-[[4-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]-3-sulfophenyl]diazenyl]-2-phenylbenzotriazole-5-sulfonic acid (PubChem CID 134867953) has the molecular formula C26H19N7O11S3 and a molecular weight of 701.68 g/mol. Its IUPAC name is 6-amino-7-[[4-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]-3-sulfophenyl]diazenyl]-2-phenylbenzotriazole-5-sulfonic acid.

Molecular Properties

• Compound Name: 6-amino-7-[[4-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]-3-sulfophenyl]diazenyl]-2-phenylbenzotriazole-5-sulfonic acid
• PubChem CID: 134867953
• Molecular Formula: C26H19N7O11S3
• Molecular Weight: 701.68 g/mol
• Exact Mass: 701.03
• IUPAC Name: 6-amino-7-[[4-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]-3-sulfophenyl]diazenyl]-2-phenylbenzotriazole-5-sulfonic acid
• SMILES: Nc1c(S(=O)(=O)O)cc2nn(-c3ccccc3)nc2c1/N=N/c1ccc(/C=C/c2ccc([N+](=O)[O-])cc2S(=O)(=O)O)c(S(=O)(=O)O)c1
• InChI: InChI=1S/C26H19N7O11S3/c27-24-23(47(42,43)44)14-20-25(31-32(30-20)18-4-2-1-3-5-18)26(24)29-28-17-10-8-15(21(12-17)45(36,37)38)6-7-16-9-11-19(33(34)35)13-22(16)46(39,40)41/h1-14H,27H2,(H,36,37,38)(H,39,40,41)(H,42,43,44)/b7-6+,29-28+
• InChIKey: FCUALEOPILFEPT-FUDFVLGMSA-N
• XLogP: 4.24
• TPSA: 287.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.68
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-amino-7-[[4-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]-3-sulfophenyl]diazenyl]-2-phenylbenzotriazole-5-sulfonic acid?

The IUPAC name of 6-amino-7-[[4-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]-3-sulfophenyl]diazenyl]-2-phenylbenzotriazole-5-sulfonic acid (CID 134867953) is 6-amino-7-[[4-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]-3-sulfophenyl]diazenyl]-2-phenylbenzotriazole-5-sulfonic acid.

What is the SMILES notation for 6-amino-7-[[4-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]-3-sulfophenyl]diazenyl]-2-phenylbenzotriazole-5-sulfonic acid?

The canonical SMILES for 6-amino-7-[[4-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]-3-sulfophenyl]diazenyl]-2-phenylbenzotriazole-5-sulfonic acid is Nc1c(S(=O)(=O)O)cc2nn(-c3ccccc3)nc2c1/N=N/c1ccc(/C=C/c2ccc([N+](=O)[O-])cc2S(=O)(=O)O)c(S(=O)(=O)O)c1.

What is the InChIKey of 6-amino-7-[[4-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]-3-sulfophenyl]diazenyl]-2-phenylbenzotriazole-5-sulfonic acid?

The InChIKey is FCUALEOPILFEPT-FUDFVLGMSA-N. The full InChI is InChI=1S/C26H19N7O11S3/c27-24-23(47(42,43)44)14-20-25(31-32(30-20)18-4-2-1-3-5-18)26(24)29-28-17-10-8-15(21(12-17)45(36,37)38)6-7-16-9-11-19(33(34)35)13-22(16)46(39,40)41/h1-14H,27H2,(H,36,37,38)(H,39,40,41)(H,42,43,44)/b7-6+,29-28+.

What are the key properties of 6-amino-7-[[4-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]-3-sulfophenyl]diazenyl]-2-phenylbenzotriazole-5-sulfonic acid?

6-amino-7-[[4-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]-3-sulfophenyl]diazenyl]-2-phenylbenzotriazole-5-sulfonic acid has a molecular weight of 701.68 g/mol, XLogP of 4.24, 9 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-7-[[4-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]-3-sulfophenyl]diazenyl]-2-phenylbenzotriazole-5-sulfonic acid is sourced from PubChem (CID 134867953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).