3-[(5-acetamido-2-sulfophenyl)diazenyl]-7-amino-4-hydroxy-8-[(4-sulfino-2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid

C24H20N6O13S4 — CID 136599978

About 3-[(5-acetamido-2-sulfophenyl)diazenyl]-7-amino-4-hydroxy-8-[(4-sulfino-2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid

3-[(5-acetamido-2-sulfophenyl)diazenyl]-7-amino-4-hydroxy-8-[(4-sulfino-2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid (PubChem CID 136599978) has the molecular formula C24H20N6O13S4 and a molecular weight of 728.72 g/mol. Its IUPAC name is 3-[(5-acetamido-2-sulfophenyl)diazenyl]-7-amino-4-hydroxy-8-[(4-sulfino-2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid.

Molecular Properties

• Compound Name: 3-[(5-acetamido-2-sulfophenyl)diazenyl]-7-amino-4-hydroxy-8-[(4-sulfino-2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
• PubChem CID: 136599978
• Molecular Formula: C24H20N6O13S4
• Molecular Weight: 728.72 g/mol
• Exact Mass: 728.00
• IUPAC Name: 3-[(5-acetamido-2-sulfophenyl)diazenyl]-7-amino-4-hydroxy-8-[(4-sulfino-2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
• SMILES: CC(=O)Nc1ccc(S(=O)(=O)O)c(/N=N/c2c(S(=O)(=O)O)cc3c(/N=N/c4ccc(S(=O)O)cc4S(=O)(=O)O)c(N)ccc3c2O)c1
• InChI: InChI=1S/C24H20N6O13S4/c1-11(31)26-12-2-7-19(45(35,36)37)18(8-12)28-30-23-21(47(41,42)43)10-15-14(24(23)32)4-5-16(25)22(15)29-27-17-6-3-13(44(33)34)9-20(17)46(38,39)40/h2-10,32H,25H2,1H3,(H,26,31)(H,33,34)(H,35,36,37)(H,38,39,40)(H,41,42,43)/b29-27+,30-28+
• InChIKey: MNMPYOIJHWWNPF-QAVVBOBSSA-N
• XLogP: 4.24
• TPSA: 325.20 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	728.72
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	7
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': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(5-acetamido-2-sulfophenyl)diazenyl]-7-amino-4-hydroxy-8-[(4-sulfino-2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid?

The IUPAC name of 3-[(5-acetamido-2-sulfophenyl)diazenyl]-7-amino-4-hydroxy-8-[(4-sulfino-2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid (CID 136599978) is 3-[(5-acetamido-2-sulfophenyl)diazenyl]-7-amino-4-hydroxy-8-[(4-sulfino-2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid.

What is the SMILES notation for 3-[(5-acetamido-2-sulfophenyl)diazenyl]-7-amino-4-hydroxy-8-[(4-sulfino-2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid?

The canonical SMILES for 3-[(5-acetamido-2-sulfophenyl)diazenyl]-7-amino-4-hydroxy-8-[(4-sulfino-2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid is CC(=O)Nc1ccc(S(=O)(=O)O)c(/N=N/c2c(S(=O)(=O)O)cc3c(/N=N/c4ccc(S(=O)O)cc4S(=O)(=O)O)c(N)ccc3c2O)c1.

What is the InChIKey of 3-[(5-acetamido-2-sulfophenyl)diazenyl]-7-amino-4-hydroxy-8-[(4-sulfino-2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid?

The InChIKey is MNMPYOIJHWWNPF-QAVVBOBSSA-N. The full InChI is InChI=1S/C24H20N6O13S4/c1-11(31)26-12-2-7-19(45(35,36)37)18(8-12)28-30-23-21(47(41,42)43)10-15-14(24(23)32)4-5-16(25)22(15)29-27-17-6-3-13(44(33)34)9-20(17)46(38,39)40/h2-10,32H,25H2,1H3,(H,26,31)(H,33,34)(H,35,36,37)(H,38,39,40)(H,41,42,43)/b29-27+,30-28+.

What are the key properties of 3-[(5-acetamido-2-sulfophenyl)diazenyl]-7-amino-4-hydroxy-8-[(4-sulfino-2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid?

3-[(5-acetamido-2-sulfophenyl)diazenyl]-7-amino-4-hydroxy-8-[(4-sulfino-2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid has a molecular weight of 728.72 g/mol, XLogP of 4.24, 9 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5-acetamido-2-sulfophenyl)diazenyl]-7-amino-4-hydroxy-8-[(4-sulfino-2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid is sourced from PubChem (CID 136599978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).