5-amino-8-[[4-[(E)-2-[4-[(4-amino-7-sulfonaphthalen-1-yl)diazenyl]-2-sulfophenyl]ethenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid

C34H26N6O9S3 — CID 10010342

About 5-amino-8-[[4-[(E)-2-[4-[(4-amino-7-sulfonaphthalen-1-yl)diazenyl]-2-sulfophenyl]ethenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid

5-amino-8-[[4-[(E)-2-[4-[(4-amino-7-sulfonaphthalen-1-yl)diazenyl]-2-sulfophenyl]ethenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid (PubChem CID 10010342) has the molecular formula C34H26N6O9S3 and a molecular weight of 758.82 g/mol. Its IUPAC name is 5-amino-8-[[4-[(E)-2-[4-[(4-amino-7-sulfonaphthalen-1-yl)diazenyl]-2-sulfophenyl]ethenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid.

Molecular Properties

• Compound Name: 5-amino-8-[[4-[(E)-2-[4-[(4-amino-7-sulfonaphthalen-1-yl)diazenyl]-2-sulfophenyl]ethenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid
• PubChem CID: 10010342
• Molecular Formula: C34H26N6O9S3
• Molecular Weight: 758.82 g/mol
• Exact Mass: 758.09
• IUPAC Name: 5-amino-8-[[4-[(E)-2-[4-[(4-amino-7-sulfonaphthalen-1-yl)diazenyl]-2-sulfophenyl]ethenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid
• SMILES: Nc1ccc(/N=N/c2ccc(/C=C/c3ccc(/N=N/c4ccc(N)c5ccc(S(=O)(=O)O)cc45)cc3S(=O)(=O)O)cc2)c2cc(S(=O)(=O)O)ccc12
• InChI: InChI=1S/C34H26N6O9S3/c35-30-13-15-32(28-18-24(50(41,42)43)9-11-26(28)30)39-37-22-6-2-20(3-7-22)1-4-21-5-8-23(17-34(21)52(47,48)49)38-40-33-16-14-31(36)27-12-10-25(19-29(27)33)51(44,45)46/h1-19H,35-36H2,(H,41,42,43)(H,44,45,46)(H,47,48,49)/b4-1+,39-37+,40-38+
• InChIKey: OELUMSGPXSUDAQ-CWQJHWJDSA-N
• XLogP: 7.90
• TPSA: 264.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	758.82
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	5
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': '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-amino-8-[[4-[(E)-2-[4-[(4-amino-7-sulfonaphthalen-1-yl)diazenyl]-2-sulfophenyl]ethenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid?

The IUPAC name of 5-amino-8-[[4-[(E)-2-[4-[(4-amino-7-sulfonaphthalen-1-yl)diazenyl]-2-sulfophenyl]ethenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid (CID 10010342) is 5-amino-8-[[4-[(E)-2-[4-[(4-amino-7-sulfonaphthalen-1-yl)diazenyl]-2-sulfophenyl]ethenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid.

What is the SMILES notation for 5-amino-8-[[4-[(E)-2-[4-[(4-amino-7-sulfonaphthalen-1-yl)diazenyl]-2-sulfophenyl]ethenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid?

The canonical SMILES for 5-amino-8-[[4-[(E)-2-[4-[(4-amino-7-sulfonaphthalen-1-yl)diazenyl]-2-sulfophenyl]ethenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid is Nc1ccc(/N=N/c2ccc(/C=C/c3ccc(/N=N/c4ccc(N)c5ccc(S(=O)(=O)O)cc45)cc3S(=O)(=O)O)cc2)c2cc(S(=O)(=O)O)ccc12.

What is the InChIKey of 5-amino-8-[[4-[(E)-2-[4-[(4-amino-7-sulfonaphthalen-1-yl)diazenyl]-2-sulfophenyl]ethenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid?

The InChIKey is OELUMSGPXSUDAQ-CWQJHWJDSA-N. The full InChI is InChI=1S/C34H26N6O9S3/c35-30-13-15-32(28-18-24(50(41,42)43)9-11-26(28)30)39-37-22-6-2-20(3-7-22)1-4-21-5-8-23(17-34(21)52(47,48)49)38-40-33-16-14-31(36)27-12-10-25(19-29(27)33)51(44,45)46/h1-19H,35-36H2,(H,41,42,43)(H,44,45,46)(H,47,48,49)/b4-1+,39-37+,40-38+.

What are the key properties of 5-amino-8-[[4-[(E)-2-[4-[(4-amino-7-sulfonaphthalen-1-yl)diazenyl]-2-sulfophenyl]ethenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid?

5-amino-8-[[4-[(E)-2-[4-[(4-amino-7-sulfonaphthalen-1-yl)diazenyl]-2-sulfophenyl]ethenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid has a molecular weight of 758.82 g/mol, XLogP of 7.90, 9 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-8-[[4-[(E)-2-[4-[(4-amino-7-sulfonaphthalen-1-yl)diazenyl]-2-sulfophenyl]ethenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid is sourced from PubChem (CID 10010342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).