2-[4-[(E)-2-[4-[(4-methylbenzoyl)amino]-2-sulfophenyl]ethenyl]phenyl]benzo[e]benzotriazole-5-sulfonic acid

C32H24N4O7S2 — CID 158516632

About 2-[4-[(E)-2-[4-[(4-methylbenzoyl)amino]-2-sulfophenyl]ethenyl]phenyl]benzo[e]benzotriazole-5-sulfonic acid

2-[4-[(E)-2-[4-[(4-methylbenzoyl)amino]-2-sulfophenyl]ethenyl]phenyl]benzo[e]benzotriazole-5-sulfonic acid (PubChem CID 158516632) has the molecular formula C32H24N4O7S2 and a molecular weight of 640.70 g/mol. Its IUPAC name is 2-[4-[(E)-2-[4-[(4-methylbenzoyl)amino]-2-sulfophenyl]ethenyl]phenyl]benzo[e]benzotriazole-5-sulfonic acid.

Molecular Properties

• Compound Name: 2-[4-[(E)-2-[4-[(4-methylbenzoyl)amino]-2-sulfophenyl]ethenyl]phenyl]benzo[e]benzotriazole-5-sulfonic acid
• PubChem CID: 158516632
• Molecular Formula: C32H24N4O7S2
• Molecular Weight: 640.70 g/mol
• Exact Mass: 640.11
• IUPAC Name: 2-[4-[(E)-2-[4-[(4-methylbenzoyl)amino]-2-sulfophenyl]ethenyl]phenyl]benzo[e]benzotriazole-5-sulfonic acid
• SMILES: Cc1ccc(C(=O)Nc2ccc(/C=C/c3ccc(-n4nc5cc(S(=O)(=O)O)c6ccccc6c5n4)cc3)c(S(=O)(=O)O)c2)cc1
• InChI: InChI=1S/C32H24N4O7S2/c1-20-6-11-23(12-7-20)32(37)33-24-15-14-22(29(18-24)44(38,39)40)13-8-21-9-16-25(17-10-21)36-34-28-19-30(45(41,42)43)26-4-2-3-5-27(26)31(28)35-36/h2-19H,1H3,(H,33,37)(H,38,39,40)(H,41,42,43)/b13-8+
• InChIKey: HXKCILAMSKYEQD-MDWZMJQESA-N
• XLogP: 5.80
• TPSA: 168.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.70
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-2-[4-[(4-methylbenzoyl)amino]-2-sulfophenyl]ethenyl]phenyl]benzo[e]benzotriazole-5-sulfonic acid?

The IUPAC name of 2-[4-[(E)-2-[4-[(4-methylbenzoyl)amino]-2-sulfophenyl]ethenyl]phenyl]benzo[e]benzotriazole-5-sulfonic acid (CID 158516632) is 2-[4-[(E)-2-[4-[(4-methylbenzoyl)amino]-2-sulfophenyl]ethenyl]phenyl]benzo[e]benzotriazole-5-sulfonic acid.

What is the SMILES notation for 2-[4-[(E)-2-[4-[(4-methylbenzoyl)amino]-2-sulfophenyl]ethenyl]phenyl]benzo[e]benzotriazole-5-sulfonic acid?

The canonical SMILES for 2-[4-[(E)-2-[4-[(4-methylbenzoyl)amino]-2-sulfophenyl]ethenyl]phenyl]benzo[e]benzotriazole-5-sulfonic acid is Cc1ccc(C(=O)Nc2ccc(/C=C/c3ccc(-n4nc5cc(S(=O)(=O)O)c6ccccc6c5n4)cc3)c(S(=O)(=O)O)c2)cc1.

What is the InChIKey of 2-[4-[(E)-2-[4-[(4-methylbenzoyl)amino]-2-sulfophenyl]ethenyl]phenyl]benzo[e]benzotriazole-5-sulfonic acid?

The InChIKey is HXKCILAMSKYEQD-MDWZMJQESA-N. The full InChI is InChI=1S/C32H24N4O7S2/c1-20-6-11-23(12-7-20)32(37)33-24-15-14-22(29(18-24)44(38,39)40)13-8-21-9-16-25(17-10-21)36-34-28-19-30(45(41,42)43)26-4-2-3-5-27(26)31(28)35-36/h2-19H,1H3,(H,33,37)(H,38,39,40)(H,41,42,43)/b13-8+.

What are the key properties of 2-[4-[(E)-2-[4-[(4-methylbenzoyl)amino]-2-sulfophenyl]ethenyl]phenyl]benzo[e]benzotriazole-5-sulfonic acid?

2-[4-[(E)-2-[4-[(4-methylbenzoyl)amino]-2-sulfophenyl]ethenyl]phenyl]benzo[e]benzotriazole-5-sulfonic acid has a molecular weight of 640.70 g/mol, XLogP of 5.80, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(E)-2-[4-[(4-methylbenzoyl)amino]-2-sulfophenyl]ethenyl]phenyl]benzo[e]benzotriazole-5-sulfonic acid is sourced from PubChem (CID 158516632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).