2-[[N-(3-amino-2-hydroxy-5-sulfoanilino)-C-phenylcarbonimidoyl]diazenyl]-5-(trioxidanylsulfanyl)benzoic acid

C20H17N5O9S2 — CID 148964233

About 2-[[N-(3-amino-2-hydroxy-5-sulfoanilino)-C-phenylcarbonimidoyl]diazenyl]-5-(trioxidanylsulfanyl)benzoic acid

2-[[N-(3-amino-2-hydroxy-5-sulfoanilino)-C-phenylcarbonimidoyl]diazenyl]-5-(trioxidanylsulfanyl)benzoic acid (PubChem CID 148964233) has the molecular formula C20H17N5O9S2 and a molecular weight of 535.52 g/mol. Its IUPAC name is 2-[[N-(3-amino-2-hydroxy-5-sulfoanilino)-C-phenylcarbonimidoyl]diazenyl]-5-(trioxidanylsulfanyl)benzoic acid.

Molecular Properties

• Compound Name: 2-[[N-(3-amino-2-hydroxy-5-sulfoanilino)-C-phenylcarbonimidoyl]diazenyl]-5-(trioxidanylsulfanyl)benzoic acid
• PubChem CID: 148964233
• Molecular Formula: C20H17N5O9S2
• Molecular Weight: 535.52 g/mol
• Exact Mass: 535.05
• IUPAC Name: 2-[[N-(3-amino-2-hydroxy-5-sulfoanilino)-C-phenylcarbonimidoyl]diazenyl]-5-(trioxidanylsulfanyl)benzoic acid
• SMILES: Nc1cc(S(=O)(=O)O)cc(NN=C(/N=N/c2ccc(SOOO)cc2C(=O)O)c2ccccc2)c1O
• InChI: InChI=1S/C20H17N5O9S2/c21-15-9-13(36(30,31)32)10-17(18(15)26)23-25-19(11-4-2-1-3-5-11)24-22-16-7-6-12(35-34-33-29)8-14(16)20(27)28/h1-10,23,26,29H,21H2,(H,27,28)(H,30,31,32)/b24-22+,25-19?
• InChIKey: MFWPIRZVNAHZBJ-ATCXFKFGSA-N
• XLogP: 3.91
• TPSA: 225.72 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	535.52
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[N-(3-amino-2-hydroxy-5-sulfoanilino)-C-phenylcarbonimidoyl]diazenyl]-5-(trioxidanylsulfanyl)benzoic acid?

The IUPAC name of 2-[[N-(3-amino-2-hydroxy-5-sulfoanilino)-C-phenylcarbonimidoyl]diazenyl]-5-(trioxidanylsulfanyl)benzoic acid (CID 148964233) is 2-[[N-(3-amino-2-hydroxy-5-sulfoanilino)-C-phenylcarbonimidoyl]diazenyl]-5-(trioxidanylsulfanyl)benzoic acid.

What is the SMILES notation for 2-[[N-(3-amino-2-hydroxy-5-sulfoanilino)-C-phenylcarbonimidoyl]diazenyl]-5-(trioxidanylsulfanyl)benzoic acid?

The canonical SMILES for 2-[[N-(3-amino-2-hydroxy-5-sulfoanilino)-C-phenylcarbonimidoyl]diazenyl]-5-(trioxidanylsulfanyl)benzoic acid is Nc1cc(S(=O)(=O)O)cc(NN=C(/N=N/c2ccc(SOOO)cc2C(=O)O)c2ccccc2)c1O.

What is the InChIKey of 2-[[N-(3-amino-2-hydroxy-5-sulfoanilino)-C-phenylcarbonimidoyl]diazenyl]-5-(trioxidanylsulfanyl)benzoic acid?

The InChIKey is MFWPIRZVNAHZBJ-ATCXFKFGSA-N. The full InChI is InChI=1S/C20H17N5O9S2/c21-15-9-13(36(30,31)32)10-17(18(15)26)23-25-19(11-4-2-1-3-5-11)24-22-16-7-6-12(35-34-33-29)8-14(16)20(27)28/h1-10,23,26,29H,21H2,(H,27,28)(H,30,31,32)/b24-22+,25-19?.

What are the key properties of 2-[[N-(3-amino-2-hydroxy-5-sulfoanilino)-C-phenylcarbonimidoyl]diazenyl]-5-(trioxidanylsulfanyl)benzoic acid?

2-[[N-(3-amino-2-hydroxy-5-sulfoanilino)-C-phenylcarbonimidoyl]diazenyl]-5-(trioxidanylsulfanyl)benzoic acid has a molecular weight of 535.52 g/mol, XLogP of 3.91, 9 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[N-(3-amino-2-hydroxy-5-sulfoanilino)-C-phenylcarbonimidoyl]diazenyl]-5-(trioxidanylsulfanyl)benzoic acid is sourced from PubChem (CID 148964233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).