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

C57H56N3O10S2- — CID 58798238

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

(2E)-3-(2-acetyloxyethyl)-2-[(2E)-2-[3-[(E)-2-[3-(2-acetyloxyethyl)-1,1-dimethyl-7-oxidoperoxysulfanyl-2,3-dihydrobenzo[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 58798238) has the molecular formula C57H56N3O10S2- and a molecular weight of 1007.22 g/mol. Its IUPAC name is (2E)-3-(2-acetyloxyethyl)-2-[(2E)-2-[3-[(E)-2-[3-(2-acetyloxyethyl)-1,1-dimethyl-7-oxidoperoxysulfanyl-2,3-dihydrobenzo[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: (2E)-3-(2-acetyloxyethyl)-2-[(2E)-2-[3-[(E)-2-[3-(2-acetyloxyethyl)-1,1-dimethyl-7-oxidoperoxysulfanyl-2,3-dihydrobenzo[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: 58798238
• Molecular Formula: C57H56N3O10S2-
• Molecular Weight: 1007.22 g/mol
• Exact Mass: 1006.34
• IUPAC Name: (2E)-3-(2-acetyloxyethyl)-2-[(2E)-2-[3-[(E)-2-[3-(2-acetyloxyethyl)-1,1-dimethyl-7-oxidoperoxysulfanyl-2,3-dihydrobenzo[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[NH+](CCOC(C)=O)c4ccc5cc(SOO[O-])ccc5c4C3(C)C)=C2N(c2ccccc2)c2ccccc2)C(C)(C)c2c1ccc1cc(S(=O)(=O)[O-])ccc21
• InChI: InChI=1S/C57H57N3O10S2/c1-37(61)67-33-31-58-49-27-19-41-35-45(71-70-69-63)23-25-47(41)53(49)56(3,4)51(58)29-21-39-17-18-40(55(39)60(43-13-9-7-10-14-43)44-15-11-8-12-16-44)22-30-52-57(5,6)54-48-26-24-46(72(64,65)66)36-42(48)20-28-50(54)59(52)32-34-68-38(2)62/h7-16,19-30,35-36,51,63H,17-18,31-34H2,1-6H3,(H,64,65,66)/p-1/b29-21+,40-22+,52-30+
• InChIKey: LBHQZUFYEKZJEH-MXVQLZONSA-M
• XLogP: 9.48
• TPSA: 162.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1007.22
LogP ≤ 5	9.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-3-(2-acetyloxyethyl)-2-[(2E)-2-[3-[(E)-2-[3-(2-acetyloxyethyl)-1,1-dimethyl-7-oxidoperoxysulfanyl-2,3-dihydrobenzo[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 (2E)-3-(2-acetyloxyethyl)-2-[(2E)-2-[3-[(E)-2-[3-(2-acetyloxyethyl)-1,1-dimethyl-7-oxidoperoxysulfanyl-2,3-dihydrobenzo[e]indol-3-ium-2-yl]ethenyl]-2-(N-phenylanilino)cyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indole-7-sulfonate (CID 58798238) is (2E)-3-(2-acetyloxyethyl)-2-[(2E)-2-[3-[(E)-2-[3-(2-acetyloxyethyl)-1,1-dimethyl-7-oxidoperoxysulfanyl-2,3-dihydrobenzo[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 (2E)-3-(2-acetyloxyethyl)-2-[(2E)-2-[3-[(E)-2-[3-(2-acetyloxyethyl)-1,1-dimethyl-7-oxidoperoxysulfanyl-2,3-dihydrobenzo[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 (2E)-3-(2-acetyloxyethyl)-2-[(2E)-2-[3-[(E)-2-[3-(2-acetyloxyethyl)-1,1-dimethyl-7-oxidoperoxysulfanyl-2,3-dihydrobenzo[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[NH+](CCOC(C)=O)c4ccc5cc(SOO[O-])ccc5c4C3(C)C)=C2N(c2ccccc2)c2ccccc2)C(C)(C)c2c1ccc1cc(S(=O)(=O)[O-])ccc21.

What is the InChIKey of (2E)-3-(2-acetyloxyethyl)-2-[(2E)-2-[3-[(E)-2-[3-(2-acetyloxyethyl)-1,1-dimethyl-7-oxidoperoxysulfanyl-2,3-dihydrobenzo[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 LBHQZUFYEKZJEH-MXVQLZONSA-M. The full InChI is InChI=1S/C57H57N3O10S2/c1-37(61)67-33-31-58-49-27-19-41-35-45(71-70-69-63)23-25-47(41)53(49)56(3,4)51(58)29-21-39-17-18-40(55(39)60(43-13-9-7-10-14-43)44-15-11-8-12-16-44)22-30-52-57(5,6)54-48-26-24-46(72(64,65)66)36-42(48)20-28-50(54)59(52)32-34-68-38(2)62/h7-16,19-30,35-36,51,63H,17-18,31-34H2,1-6H3,(H,64,65,66)/p-1/b29-21+,40-22+,52-30+.

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

(2E)-3-(2-acetyloxyethyl)-2-[(2E)-2-[3-[(E)-2-[3-(2-acetyloxyethyl)-1,1-dimethyl-7-oxidoperoxysulfanyl-2,3-dihydrobenzo[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 1007.22 g/mol, XLogP of 9.48, 16 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-3-(2-acetyloxyethyl)-2-[(2E)-2-[3-[(E)-2-[3-(2-acetyloxyethyl)-1,1-dimethyl-7-oxidoperoxysulfanyl-2,3-dihydrobenzo[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 58798238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).