5-acetamido-2-[[2-(2,4-disulfophenyl)-9-hydroxy-7-sulfo-3H-benzo[e]benzimidazol-8-yl]diazenyl]benzoic acid

C26H19N5O13S3 — CID 135982249

About 5-acetamido-2-[[2-(2,4-disulfophenyl)-9-hydroxy-7-sulfo-3H-benzo[e]benzimidazol-8-yl]diazenyl]benzoic acid

5-acetamido-2-[[2-(2,4-disulfophenyl)-9-hydroxy-7-sulfo-3H-benzo[e]benzimidazol-8-yl]diazenyl]benzoic acid (PubChem CID 135982249) has the molecular formula C26H19N5O13S3 and a molecular weight of 705.66 g/mol. Its IUPAC name is 5-acetamido-2-[[2-(2,4-disulfophenyl)-9-hydroxy-7-sulfo-3H-benzo[e]benzimidazol-8-yl]diazenyl]benzoic acid.

Molecular Properties

• Compound Name: 5-acetamido-2-[[2-(2,4-disulfophenyl)-9-hydroxy-7-sulfo-3H-benzo[e]benzimidazol-8-yl]diazenyl]benzoic acid
• PubChem CID: 135982249
• Molecular Formula: C26H19N5O13S3
• Molecular Weight: 705.66 g/mol
• Exact Mass: 705.01
• IUPAC Name: 5-acetamido-2-[[2-(2,4-disulfophenyl)-9-hydroxy-7-sulfo-3H-benzo[e]benzimidazol-8-yl]diazenyl]benzoic acid
• SMILES: CC(=O)Nc1ccc(/N=N/c2c(S(=O)(=O)O)cc3ccc4[nH]c(-c5ccc(S(=O)(=O)O)cc5S(=O)(=O)O)nc4c3c2O)c(C(=O)O)c1
• InChI: InChI=1S/C26H19N5O13S3/c1-11(32)27-13-3-7-17(16(9-13)26(34)35)30-31-23-20(47(42,43)44)8-12-2-6-18-22(21(12)24(23)33)29-25(28-18)15-5-4-14(45(36,37)38)10-19(15)46(39,40)41/h2-10,33H,1H3,(H,27,32)(H,28,29)(H,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44)/b31-30+
• InChIKey: HBYPMHPVQAKARF-NVQSTNCTSA-N
• XLogP: 3.90
• TPSA: 303.14 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	705.66
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-acetamido-2-[[2-(2,4-disulfophenyl)-9-hydroxy-7-sulfo-3H-benzo[e]benzimidazol-8-yl]diazenyl]benzoic acid?

The IUPAC name of 5-acetamido-2-[[2-(2,4-disulfophenyl)-9-hydroxy-7-sulfo-3H-benzo[e]benzimidazol-8-yl]diazenyl]benzoic acid (CID 135982249) is 5-acetamido-2-[[2-(2,4-disulfophenyl)-9-hydroxy-7-sulfo-3H-benzo[e]benzimidazol-8-yl]diazenyl]benzoic acid.

What is the SMILES notation for 5-acetamido-2-[[2-(2,4-disulfophenyl)-9-hydroxy-7-sulfo-3H-benzo[e]benzimidazol-8-yl]diazenyl]benzoic acid?

The canonical SMILES for 5-acetamido-2-[[2-(2,4-disulfophenyl)-9-hydroxy-7-sulfo-3H-benzo[e]benzimidazol-8-yl]diazenyl]benzoic acid is CC(=O)Nc1ccc(/N=N/c2c(S(=O)(=O)O)cc3ccc4[nH]c(-c5ccc(S(=O)(=O)O)cc5S(=O)(=O)O)nc4c3c2O)c(C(=O)O)c1.

What is the InChIKey of 5-acetamido-2-[[2-(2,4-disulfophenyl)-9-hydroxy-7-sulfo-3H-benzo[e]benzimidazol-8-yl]diazenyl]benzoic acid?

The InChIKey is HBYPMHPVQAKARF-NVQSTNCTSA-N. The full InChI is InChI=1S/C26H19N5O13S3/c1-11(32)27-13-3-7-17(16(9-13)26(34)35)30-31-23-20(47(42,43)44)8-12-2-6-18-22(21(12)24(23)33)29-25(28-18)15-5-4-14(45(36,37)38)10-19(15)46(39,40)41/h2-10,33H,1H3,(H,27,32)(H,28,29)(H,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44)/b31-30+.

What are the key properties of 5-acetamido-2-[[2-(2,4-disulfophenyl)-9-hydroxy-7-sulfo-3H-benzo[e]benzimidazol-8-yl]diazenyl]benzoic acid?

5-acetamido-2-[[2-(2,4-disulfophenyl)-9-hydroxy-7-sulfo-3H-benzo[e]benzimidazol-8-yl]diazenyl]benzoic acid has a molecular weight of 705.66 g/mol, XLogP of 3.90, 8 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-acetamido-2-[[2-(2,4-disulfophenyl)-9-hydroxy-7-sulfo-3H-benzo[e]benzimidazol-8-yl]diazenyl]benzoic acid is sourced from PubChem (CID 135982249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).