6-hydroxy-7-[[5-methyl-4-[(4-nitro-2-sulfophenyl)diazenyl]-2-(3-sulfopropoxy)phenyl]diazenyl]-2-phenyl-1H-benzo[e]benzimidazole-8-sulfonic acid

C33H27N7O13S3 — CID 136620690

About 6-hydroxy-7-[[5-methyl-4-[(4-nitro-2-sulfophenyl)diazenyl]-2-(3-sulfopropoxy)phenyl]diazenyl]-2-phenyl-1H-benzo[e]benzimidazole-8-sulfonic acid

6-hydroxy-7-[[5-methyl-4-[(4-nitro-2-sulfophenyl)diazenyl]-2-(3-sulfopropoxy)phenyl]diazenyl]-2-phenyl-1H-benzo[e]benzimidazole-8-sulfonic acid (PubChem CID 136620690) has the molecular formula C33H27N7O13S3 and a molecular weight of 825.82 g/mol. Its IUPAC name is 6-hydroxy-7-[[5-methyl-4-[(4-nitro-2-sulfophenyl)diazenyl]-2-(3-sulfopropoxy)phenyl]diazenyl]-2-phenyl-1H-benzo[e]benzimidazole-8-sulfonic acid.

Molecular Properties

• Compound Name: 6-hydroxy-7-[[5-methyl-4-[(4-nitro-2-sulfophenyl)diazenyl]-2-(3-sulfopropoxy)phenyl]diazenyl]-2-phenyl-1H-benzo[e]benzimidazole-8-sulfonic acid
• PubChem CID: 136620690
• Molecular Formula: C33H27N7O13S3
• Molecular Weight: 825.82 g/mol
• Exact Mass: 825.08
• IUPAC Name: 6-hydroxy-7-[[5-methyl-4-[(4-nitro-2-sulfophenyl)diazenyl]-2-(3-sulfopropoxy)phenyl]diazenyl]-2-phenyl-1H-benzo[e]benzimidazole-8-sulfonic acid
• SMILES: Cc1cc(/N=N/c2c(S(=O)(=O)O)cc3c(ccc4nc(-c5ccccc5)[nH]c43)c2O)c(OCCCS(=O)(=O)O)cc1/N=N/c1ccc([N+](=O)[O-])cc1S(=O)(=O)O
• InChI: InChI=1S/C33H27N7O13S3/c1-18-14-26(27(53-12-5-13-54(44,45)46)17-25(18)37-36-23-10-8-20(40(42)43)15-28(23)55(47,48)49)38-39-31-29(56(50,51)52)16-22-21(32(31)41)9-11-24-30(22)35-33(34-24)19-6-3-2-4-7-19/h2-4,6-11,14-17,41H,5,12-13H2,1H3,(H,34,35)(H,44,45,46)(H,47,48,49)(H,50,51,52)/b37-36+,39-38+
• InChIKey: RNXZBEOGXCHDHZ-DVQJGIKISA-N
• XLogP: 7.29
• TPSA: 313.83 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	825.82
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-hydroxy-7-[[5-methyl-4-[(4-nitro-2-sulfophenyl)diazenyl]-2-(3-sulfopropoxy)phenyl]diazenyl]-2-phenyl-1H-benzo[e]benzimidazole-8-sulfonic acid?

The IUPAC name of 6-hydroxy-7-[[5-methyl-4-[(4-nitro-2-sulfophenyl)diazenyl]-2-(3-sulfopropoxy)phenyl]diazenyl]-2-phenyl-1H-benzo[e]benzimidazole-8-sulfonic acid (CID 136620690) is 6-hydroxy-7-[[5-methyl-4-[(4-nitro-2-sulfophenyl)diazenyl]-2-(3-sulfopropoxy)phenyl]diazenyl]-2-phenyl-1H-benzo[e]benzimidazole-8-sulfonic acid.

What is the SMILES notation for 6-hydroxy-7-[[5-methyl-4-[(4-nitro-2-sulfophenyl)diazenyl]-2-(3-sulfopropoxy)phenyl]diazenyl]-2-phenyl-1H-benzo[e]benzimidazole-8-sulfonic acid?

The canonical SMILES for 6-hydroxy-7-[[5-methyl-4-[(4-nitro-2-sulfophenyl)diazenyl]-2-(3-sulfopropoxy)phenyl]diazenyl]-2-phenyl-1H-benzo[e]benzimidazole-8-sulfonic acid is Cc1cc(/N=N/c2c(S(=O)(=O)O)cc3c(ccc4nc(-c5ccccc5)[nH]c43)c2O)c(OCCCS(=O)(=O)O)cc1/N=N/c1ccc([N+](=O)[O-])cc1S(=O)(=O)O.

What is the InChIKey of 6-hydroxy-7-[[5-methyl-4-[(4-nitro-2-sulfophenyl)diazenyl]-2-(3-sulfopropoxy)phenyl]diazenyl]-2-phenyl-1H-benzo[e]benzimidazole-8-sulfonic acid?

The InChIKey is RNXZBEOGXCHDHZ-DVQJGIKISA-N. The full InChI is InChI=1S/C33H27N7O13S3/c1-18-14-26(27(53-12-5-13-54(44,45)46)17-25(18)37-36-23-10-8-20(40(42)43)15-28(23)55(47,48)49)38-39-31-29(56(50,51)52)16-22-21(32(31)41)9-11-24-30(22)35-33(34-24)19-6-3-2-4-7-19/h2-4,6-11,14-17,41H,5,12-13H2,1H3,(H,34,35)(H,44,45,46)(H,47,48,49)(H,50,51,52)/b37-36+,39-38+.

What are the key properties of 6-hydroxy-7-[[5-methyl-4-[(4-nitro-2-sulfophenyl)diazenyl]-2-(3-sulfopropoxy)phenyl]diazenyl]-2-phenyl-1H-benzo[e]benzimidazole-8-sulfonic acid?

6-hydroxy-7-[[5-methyl-4-[(4-nitro-2-sulfophenyl)diazenyl]-2-(3-sulfopropoxy)phenyl]diazenyl]-2-phenyl-1H-benzo[e]benzimidazole-8-sulfonic acid has a molecular weight of 825.82 g/mol, XLogP of 7.29, 13 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 6-hydroxy-7-[[5-methyl-4-[(4-nitro-2-sulfophenyl)diazenyl]-2-(3-sulfopropoxy)phenyl]diazenyl]-2-phenyl-1H-benzo[e]benzimidazole-8-sulfonic acid is sourced from PubChem (CID 136620690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).