sodium (2E)-3-(2-acetyloxyethyl)-2-[(2E)-2-[3-[(E)-2-[3-(2-acetyloxyethyl)-1,1,7-trimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-2-(N-phenylanilino)cyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indole-7-sulfonate

C58H57N3NaO7S+ — CID 159562742

About sodium (2E)-3-(2-acetyloxyethyl)-2-[(2E)-2-[3-[(E)-2-[3-(2-acetyloxyethyl)-1,1,7-trimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-2-(N-phenylanilino)cyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indole-7-sulfonate

sodium (2E)-3-(2-acetyloxyethyl)-2-[(2E)-2-[3-[(E)-2-[3-(2-acetyloxyethyl)-1,1,7-trimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-2-(N-phenylanilino)cyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indole-7-sulfonate (PubChem CID 159562742) has the molecular formula C58H57N3NaO7S+ and a molecular weight of 963.16 g/mol. Its IUPAC name is sodium (2E)-3-(2-acetyloxyethyl)-2-[(2E)-2-[3-[(E)-2-[3-(2-acetyloxyethyl)-1,1,7-trimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-2-(N-phenylanilino)cyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indole-7-sulfonate.

Molecular Properties

• Compound Name: sodium (2E)-3-(2-acetyloxyethyl)-2-[(2E)-2-[3-[(E)-2-[3-(2-acetyloxyethyl)-1,1,7-trimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-2-(N-phenylanilino)cyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indole-7-sulfonate
• PubChem CID: 159562742
• Molecular Formula: C58H57N3NaO7S+
• Molecular Weight: 963.16 g/mol
• Exact Mass: 962.38
• IUPAC Name: sodium (2E)-3-(2-acetyloxyethyl)-2-[(2E)-2-[3-[(E)-2-[3-(2-acetyloxyethyl)-1,1,7-trimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-2-(N-phenylanilino)cyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indole-7-sulfonate
• SMILES: CC(=O)OCCN1/C(=C/C=C2\CCC(/C=C/C3=[N+](CCOC(C)=O)c4ccc5cc(C)ccc5c4C3(C)C)=C2N(c2ccccc2)c2ccccc2)C(C)(C)c2c1ccc1cc(S(=O)(=O)[O-])ccc21.[Na+]
• InChI: InChI=1S/C58H57N3O7S.Na/c1-38-18-26-48-43(36-38)21-28-50-54(48)57(4,5)52(59(50)32-34-67-39(2)62)30-23-41-19-20-42(56(41)61(45-14-10-8-11-15-45)46-16-12-9-13-17-46)24-31-53-58(6,7)55-49-27-25-47(69(64,65)66)37-44(49)22-29-51(55)60(53)33-35-68-40(3)63;/h8-18,21-31,36-37H,19-20,32-35H2,1-7H3;/q;+1
• InChIKey: DFCLUISBOSFNBE-UHFFFAOYSA-N
• XLogP: 8.76
• TPSA: 119.29 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	963.16
LogP ≤ 5	8.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium (2E)-3-(2-acetyloxyethyl)-2-[(2E)-2-[3-[(E)-2-[3-(2-acetyloxyethyl)-1,1,7-trimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-2-(N-phenylanilino)cyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indole-7-sulfonate?

The IUPAC name of sodium (2E)-3-(2-acetyloxyethyl)-2-[(2E)-2-[3-[(E)-2-[3-(2-acetyloxyethyl)-1,1,7-trimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-2-(N-phenylanilino)cyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indole-7-sulfonate (CID 159562742) is sodium (2E)-3-(2-acetyloxyethyl)-2-[(2E)-2-[3-[(E)-2-[3-(2-acetyloxyethyl)-1,1,7-trimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-2-(N-phenylanilino)cyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indole-7-sulfonate.

What is the SMILES notation for sodium (2E)-3-(2-acetyloxyethyl)-2-[(2E)-2-[3-[(E)-2-[3-(2-acetyloxyethyl)-1,1,7-trimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-2-(N-phenylanilino)cyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indole-7-sulfonate?

The canonical SMILES for sodium (2E)-3-(2-acetyloxyethyl)-2-[(2E)-2-[3-[(E)-2-[3-(2-acetyloxyethyl)-1,1,7-trimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-2-(N-phenylanilino)cyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indole-7-sulfonate is CC(=O)OCCN1/C(=C/C=C2\CCC(/C=C/C3=[N+](CCOC(C)=O)c4ccc5cc(C)ccc5c4C3(C)C)=C2N(c2ccccc2)c2ccccc2)C(C)(C)c2c1ccc1cc(S(=O)(=O)[O-])ccc21.[Na+].

What is the InChIKey of sodium (2E)-3-(2-acetyloxyethyl)-2-[(2E)-2-[3-[(E)-2-[3-(2-acetyloxyethyl)-1,1,7-trimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-2-(N-phenylanilino)cyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indole-7-sulfonate?

The InChIKey is DFCLUISBOSFNBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H57N3O7S.Na/c1-38-18-26-48-43(36-38)21-28-50-54(48)57(4,5)52(59(50)32-34-67-39(2)62)30-23-41-19-20-42(56(41)61(45-14-10-8-11-15-45)46-16-12-9-13-17-46)24-31-53-58(6,7)55-49-27-25-47(69(64,65)66)37-44(49)22-29-51(55)60(53)33-35-68-40(3)63;/h8-18,21-31,36-37H,19-20,32-35H2,1-7H3;/q;+1.

What are the key properties of sodium (2E)-3-(2-acetyloxyethyl)-2-[(2E)-2-[3-[(E)-2-[3-(2-acetyloxyethyl)-1,1,7-trimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-2-(N-phenylanilino)cyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indole-7-sulfonate?

sodium (2E)-3-(2-acetyloxyethyl)-2-[(2E)-2-[3-[(E)-2-[3-(2-acetyloxyethyl)-1,1,7-trimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-2-(N-phenylanilino)cyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indole-7-sulfonate has a molecular weight of 963.16 g/mol, XLogP of 8.76, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (2E)-3-(2-acetyloxyethyl)-2-[(2E)-2-[3-[(E)-2-[3-(2-acetyloxyethyl)-1,1,7-trimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-2-(N-phenylanilino)cyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indole-7-sulfonate is sourced from PubChem (CID 159562742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).