5-[(4-aminonaphthalen-1-yl)diazenyl]-2-[2-[4-[(4-aminonaphthalen-1-yl)diazenyl]phenyl]ethenyl]benzenesulfonic acid

C34H26N6O3S — CID 123942651

About 5-[(4-aminonaphthalen-1-yl)diazenyl]-2-[2-[4-[(4-aminonaphthalen-1-yl)diazenyl]phenyl]ethenyl]benzenesulfonic acid

5-[(4-aminonaphthalen-1-yl)diazenyl]-2-[2-[4-[(4-aminonaphthalen-1-yl)diazenyl]phenyl]ethenyl]benzenesulfonic acid (PubChem CID 123942651) has the molecular formula C34H26N6O3S and a molecular weight of 598.69 g/mol. Its IUPAC name is 5-[(4-aminonaphthalen-1-yl)diazenyl]-2-[2-[4-[(4-aminonaphthalen-1-yl)diazenyl]phenyl]ethenyl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 5-[(4-aminonaphthalen-1-yl)diazenyl]-2-[2-[4-[(4-aminonaphthalen-1-yl)diazenyl]phenyl]ethenyl]benzenesulfonic acid
• PubChem CID: 123942651
• Molecular Formula: C34H26N6O3S
• Molecular Weight: 598.69 g/mol
• Exact Mass: 598.18
• IUPAC Name: 5-[(4-aminonaphthalen-1-yl)diazenyl]-2-[2-[4-[(4-aminonaphthalen-1-yl)diazenyl]phenyl]ethenyl]benzenesulfonic acid
• SMILES: Nc1ccc(/N=N/c2ccc(C=Cc3ccc(/N=N/c4ccc(N)c5ccccc45)cc3S(=O)(=O)O)cc2)c2ccccc12
• InChI: InChI=1S/C34H26N6O3S/c35-30-17-19-32(28-7-3-1-5-26(28)30)39-37-24-14-10-22(11-15-24)9-12-23-13-16-25(21-34(23)44(41,42)43)38-40-33-20-18-31(36)27-6-2-4-8-29(27)33/h1-21H,35-36H2,(H,41,42,43)/b12-9?,39-37+,40-38+
• InChIKey: IBQRLCGDJRKFPP-SRBAWZCISA-N
• XLogP: 9.41
• TPSA: 155.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.69
LogP ≤ 5	9.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(4-aminonaphthalen-1-yl)diazenyl]-2-[2-[4-[(4-aminonaphthalen-1-yl)diazenyl]phenyl]ethenyl]benzenesulfonic acid?

The IUPAC name of 5-[(4-aminonaphthalen-1-yl)diazenyl]-2-[2-[4-[(4-aminonaphthalen-1-yl)diazenyl]phenyl]ethenyl]benzenesulfonic acid (CID 123942651) is 5-[(4-aminonaphthalen-1-yl)diazenyl]-2-[2-[4-[(4-aminonaphthalen-1-yl)diazenyl]phenyl]ethenyl]benzenesulfonic acid.

What is the SMILES notation for 5-[(4-aminonaphthalen-1-yl)diazenyl]-2-[2-[4-[(4-aminonaphthalen-1-yl)diazenyl]phenyl]ethenyl]benzenesulfonic acid?

The canonical SMILES for 5-[(4-aminonaphthalen-1-yl)diazenyl]-2-[2-[4-[(4-aminonaphthalen-1-yl)diazenyl]phenyl]ethenyl]benzenesulfonic acid is Nc1ccc(/N=N/c2ccc(C=Cc3ccc(/N=N/c4ccc(N)c5ccccc45)cc3S(=O)(=O)O)cc2)c2ccccc12.

What is the InChIKey of 5-[(4-aminonaphthalen-1-yl)diazenyl]-2-[2-[4-[(4-aminonaphthalen-1-yl)diazenyl]phenyl]ethenyl]benzenesulfonic acid?

The InChIKey is IBQRLCGDJRKFPP-SRBAWZCISA-N. The full InChI is InChI=1S/C34H26N6O3S/c35-30-17-19-32(28-7-3-1-5-26(28)30)39-37-24-14-10-22(11-15-24)9-12-23-13-16-25(21-34(23)44(41,42)43)38-40-33-20-18-31(36)27-6-2-4-8-29(27)33/h1-21H,35-36H2,(H,41,42,43)/b12-9?,39-37+,40-38+.

What are the key properties of 5-[(4-aminonaphthalen-1-yl)diazenyl]-2-[2-[4-[(4-aminonaphthalen-1-yl)diazenyl]phenyl]ethenyl]benzenesulfonic acid?

5-[(4-aminonaphthalen-1-yl)diazenyl]-2-[2-[4-[(4-aminonaphthalen-1-yl)diazenyl]phenyl]ethenyl]benzenesulfonic acid has a molecular weight of 598.69 g/mol, XLogP of 9.41, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-aminonaphthalen-1-yl)diazenyl]-2-[2-[4-[(4-aminonaphthalen-1-yl)diazenyl]phenyl]ethenyl]benzenesulfonic acid is sourced from PubChem (CID 123942651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).