3-[[4-[3-ethoxy-4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-4-hydroxynaphthalene-1-sulfonic acid

C34H26N4O9S2 — CID 136714850

About 3-[[4-[3-ethoxy-4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-4-hydroxynaphthalene-1-sulfonic acid

3-[[4-[3-ethoxy-4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-4-hydroxynaphthalene-1-sulfonic acid (PubChem CID 136714850) has the molecular formula C34H26N4O9S2 and a molecular weight of 698.74 g/mol. Its IUPAC name is 3-[[4-[3-ethoxy-4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-4-hydroxynaphthalene-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[[4-[3-ethoxy-4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-4-hydroxynaphthalene-1-sulfonic acid
• PubChem CID: 136714850
• Molecular Formula: C34H26N4O9S2
• Molecular Weight: 698.74 g/mol
• Exact Mass: 698.11
• IUPAC Name: 3-[[4-[3-ethoxy-4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-4-hydroxynaphthalene-1-sulfonic acid
• SMILES: CCOc1cc(-c2ccc(/N=N/c3cc(S(=O)(=O)O)c4ccccc4c3O)cc2)ccc1/N=N/c1cc(S(=O)(=O)O)c2ccccc2c1O
• InChI: InChI=1S/C34H26N4O9S2/c1-2-47-30-17-21(13-16-27(30)36-38-29-19-32(49(44,45)46)24-8-4-6-10-26(24)34(29)40)20-11-14-22(15-12-20)35-37-28-18-31(48(41,42)43)23-7-3-5-9-25(23)33(28)39/h3-19,39-40H,2H2,1H3,(H,41,42,43)(H,44,45,46)/b37-35+,38-36+
• InChIKey: RGOYCFOVLATTNU-ATXIYDNESA-N
• XLogP: 8.79
• TPSA: 207.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	698.74
LogP ≤ 5	8.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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 3-[[4-[3-ethoxy-4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-4-hydroxynaphthalene-1-sulfonic acid?

The IUPAC name of 3-[[4-[3-ethoxy-4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-4-hydroxynaphthalene-1-sulfonic acid (CID 136714850) is 3-[[4-[3-ethoxy-4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-4-hydroxynaphthalene-1-sulfonic acid.

What is the SMILES notation for 3-[[4-[3-ethoxy-4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-4-hydroxynaphthalene-1-sulfonic acid?

The canonical SMILES for 3-[[4-[3-ethoxy-4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-4-hydroxynaphthalene-1-sulfonic acid is CCOc1cc(-c2ccc(/N=N/c3cc(S(=O)(=O)O)c4ccccc4c3O)cc2)ccc1/N=N/c1cc(S(=O)(=O)O)c2ccccc2c1O.

What is the InChIKey of 3-[[4-[3-ethoxy-4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-4-hydroxynaphthalene-1-sulfonic acid?

The InChIKey is RGOYCFOVLATTNU-ATXIYDNESA-N. The full InChI is InChI=1S/C34H26N4O9S2/c1-2-47-30-17-21(13-16-27(30)36-38-29-19-32(49(44,45)46)24-8-4-6-10-26(24)34(29)40)20-11-14-22(15-12-20)35-37-28-18-31(48(41,42)43)23-7-3-5-9-25(23)33(28)39/h3-19,39-40H,2H2,1H3,(H,41,42,43)(H,44,45,46)/b37-35+,38-36+.

What are the key properties of 3-[[4-[3-ethoxy-4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-4-hydroxynaphthalene-1-sulfonic acid?

3-[[4-[3-ethoxy-4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-4-hydroxynaphthalene-1-sulfonic acid has a molecular weight of 698.74 g/mol, XLogP of 8.79, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[3-ethoxy-4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-4-hydroxynaphthalene-1-sulfonic acid is sourced from PubChem (CID 136714850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).