2-[(2E)-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]-1,1,7-trimethylbenzo[e]indol-3-yl]ethyl acetate

C59H60N3O4+ — CID 136960610

About 2-[(2E)-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]-1,1,7-trimethylbenzo[e]indol-3-yl]ethyl acetate

2-[(2E)-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]-1,1,7-trimethylbenzo[e]indol-3-yl]ethyl acetate (PubChem CID 136960610) has the molecular formula C59H60N3O4+ and a molecular weight of 875.15 g/mol. Its IUPAC name is 2-[(2E)-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]-1,1,7-trimethylbenzo[e]indol-3-yl]ethyl acetate.

Molecular Properties

• Compound Name: 2-[(2E)-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]-1,1,7-trimethylbenzo[e]indol-3-yl]ethyl acetate
• PubChem CID: 136960610
• Molecular Formula: C59H60N3O4+
• Molecular Weight: 875.15 g/mol
• Exact Mass: 874.46
• IUPAC Name: 2-[(2E)-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]-1,1,7-trimethylbenzo[e]indol-3-yl]ethyl acetate
• 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(C)ccc21
• InChI: InChI=1S/C59H60N3O4/c1-39-19-27-49-45(37-39)23-29-51-55(49)58(5,6)53(60(51)33-35-65-41(3)63)31-25-43-21-22-44(57(43)62(47-15-11-9-12-16-47)48-17-13-10-14-18-48)26-32-54-59(7,8)56-50-28-20-40(2)38-46(50)24-30-52(56)61(54)34-36-66-42(4)64/h9-20,23-32,37-38H,21-22,33-36H2,1-8H3/q+1
• InChIKey: UNXLQXJNSGROPY-UHFFFAOYSA-N
• XLogP: 13.16
• TPSA: 62.09 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	875.15
LogP ≤ 5	13.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-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]-1,1,7-trimethylbenzo[e]indol-3-yl]ethyl acetate?

The IUPAC name of 2-[(2E)-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]-1,1,7-trimethylbenzo[e]indol-3-yl]ethyl acetate (CID 136960610) is 2-[(2E)-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]-1,1,7-trimethylbenzo[e]indol-3-yl]ethyl acetate.

What is the SMILES notation for 2-[(2E)-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]-1,1,7-trimethylbenzo[e]indol-3-yl]ethyl acetate?

The canonical SMILES for 2-[(2E)-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]-1,1,7-trimethylbenzo[e]indol-3-yl]ethyl acetate 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(C)ccc21.

What is the InChIKey of 2-[(2E)-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]-1,1,7-trimethylbenzo[e]indol-3-yl]ethyl acetate?

The InChIKey is UNXLQXJNSGROPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H60N3O4/c1-39-19-27-49-45(37-39)23-29-51-55(49)58(5,6)53(60(51)33-35-65-41(3)63)31-25-43-21-22-44(57(43)62(47-15-11-9-12-16-47)48-17-13-10-14-18-48)26-32-54-59(7,8)56-50-28-20-40(2)38-46(50)24-30-52(56)61(54)34-36-66-42(4)64/h9-20,23-32,37-38H,21-22,33-36H2,1-8H3/q+1.

What are the key properties of 2-[(2E)-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]-1,1,7-trimethylbenzo[e]indol-3-yl]ethyl acetate?

2-[(2E)-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]-1,1,7-trimethylbenzo[e]indol-3-yl]ethyl acetate has a molecular weight of 875.15 g/mol, XLogP of 13.16, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2E)-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]-1,1,7-trimethylbenzo[e]indol-3-yl]ethyl acetate is sourced from PubChem (CID 136960610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).