trisodium;2-[4-[(E)-2-(4-amino-2-sulfonatophenyl)ethenyl]-3-sulfonatophenyl]benzo[e]benzotriazole-7-sulfonate

C24H15N4Na3O9S3 — CID 132568446

About trisodium;2-[4-[(E)-2-(4-amino-2-sulfonatophenyl)ethenyl]-3-sulfonatophenyl]benzo[e]benzotriazole-7-sulfonate

trisodium;2-[4-[(E)-2-(4-amino-2-sulfonatophenyl)ethenyl]-3-sulfonatophenyl]benzo[e]benzotriazole-7-sulfonate (PubChem CID 132568446) has the molecular formula C24H15N4Na3O9S3 and a molecular weight of 668.57 g/mol. Its IUPAC name is trisodium;2-[4-[(E)-2-(4-amino-2-sulfonatophenyl)ethenyl]-3-sulfonatophenyl]benzo[e]benzotriazole-7-sulfonate.

Molecular Properties

• Compound Name: trisodium;2-[4-[(E)-2-(4-amino-2-sulfonatophenyl)ethenyl]-3-sulfonatophenyl]benzo[e]benzotriazole-7-sulfonate
• PubChem CID: 132568446
• Molecular Formula: C24H15N4Na3O9S3
• Molecular Weight: 668.57 g/mol
• Exact Mass: 667.97
• IUPAC Name: trisodium;2-[4-[(E)-2-(4-amino-2-sulfonatophenyl)ethenyl]-3-sulfonatophenyl]benzo[e]benzotriazole-7-sulfonate
• SMILES: Nc1ccc(/C=C/c2ccc(-n3nc4ccc5cc(S(=O)(=O)[O-])ccc5c4n3)cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1.[Na+].[Na+].[Na+]
• InChI: InChI=1S/C24H18N4O9S3.3Na/c25-17-6-3-14(22(12-17)39(32,33)34)1-2-15-4-7-18(13-23(15)40(35,36)37)28-26-21-10-5-16-11-19(38(29,30)31)8-9-20(16)24(21)27-28;;;/h1-13H,25H2,(H,29,30,31)(H,32,33,34)(H,35,36,37);;;/q;3*+1/p-3/b2-1+
• InChIKey: BIGPFSOFXDWLEO-YOTINIEPSA-K
• XLogP: -6.95
• TPSA: 228.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.57
LogP ≤ 5	-6.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', '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 trisodium;2-[4-[(E)-2-(4-amino-2-sulfonatophenyl)ethenyl]-3-sulfonatophenyl]benzo[e]benzotriazole-7-sulfonate?

The IUPAC name of trisodium;2-[4-[(E)-2-(4-amino-2-sulfonatophenyl)ethenyl]-3-sulfonatophenyl]benzo[e]benzotriazole-7-sulfonate (CID 132568446) is trisodium;2-[4-[(E)-2-(4-amino-2-sulfonatophenyl)ethenyl]-3-sulfonatophenyl]benzo[e]benzotriazole-7-sulfonate.

What is the SMILES notation for trisodium;2-[4-[(E)-2-(4-amino-2-sulfonatophenyl)ethenyl]-3-sulfonatophenyl]benzo[e]benzotriazole-7-sulfonate?

The canonical SMILES for trisodium;2-[4-[(E)-2-(4-amino-2-sulfonatophenyl)ethenyl]-3-sulfonatophenyl]benzo[e]benzotriazole-7-sulfonate is Nc1ccc(/C=C/c2ccc(-n3nc4ccc5cc(S(=O)(=O)[O-])ccc5c4n3)cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1.[Na+].[Na+].[Na+].

What is the InChIKey of trisodium;2-[4-[(E)-2-(4-amino-2-sulfonatophenyl)ethenyl]-3-sulfonatophenyl]benzo[e]benzotriazole-7-sulfonate?

The InChIKey is BIGPFSOFXDWLEO-YOTINIEPSA-K. The full InChI is InChI=1S/C24H18N4O9S3.3Na/c25-17-6-3-14(22(12-17)39(32,33)34)1-2-15-4-7-18(13-23(15)40(35,36)37)28-26-21-10-5-16-11-19(38(29,30)31)8-9-20(16)24(21)27-28;;;/h1-13H,25H2,(H,29,30,31)(H,32,33,34)(H,35,36,37);;;/q;3*+1/p-3/b2-1+;;;.

What are the key properties of trisodium;2-[4-[(E)-2-(4-amino-2-sulfonatophenyl)ethenyl]-3-sulfonatophenyl]benzo[e]benzotriazole-7-sulfonate?

trisodium;2-[4-[(E)-2-(4-amino-2-sulfonatophenyl)ethenyl]-3-sulfonatophenyl]benzo[e]benzotriazole-7-sulfonate has a molecular weight of 668.57 g/mol, XLogP of -6.95, 6 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for trisodium;2-[4-[(E)-2-(4-amino-2-sulfonatophenyl)ethenyl]-3-sulfonatophenyl]benzo[e]benzotriazole-7-sulfonate is sourced from PubChem (CID 132568446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).