(E)-[(2E,5E)-2-[(2E)-2-[3,3-dimethyl-1-(4-oxidoperoxysulfanylbutyl)indol-2-ylidene]ethylidene]-5-[(2E)-2-(3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]cyclopentylidene]-methyl-(4-methylphenyl)sulfonylazanium

C46H57N3O5S2 — CID 59550151

About (E)-[(2E,5E)-2-[(2E)-2-[3,3-dimethyl-1-(4-oxidoperoxysulfanylbutyl)indol-2-ylidene]ethylidene]-5-[(2E)-2-(3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]cyclopentylidene]-methyl-(4-methylphenyl)sulfonylazanium

(E)-[(2E,5E)-2-[(2E)-2-[3,3-dimethyl-1-(4-oxidoperoxysulfanylbutyl)indol-2-ylidene]ethylidene]-5-[(2E)-2-(3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]cyclopentylidene]-methyl-(4-methylphenyl)sulfonylazanium (PubChem CID 59550151) has the molecular formula C46H57N3O5S2 and a molecular weight of 796.11 g/mol. Its IUPAC name is (E)-[(2E,5E)-2-[(2E)-2-[3,3-dimethyl-1-(4-oxidoperoxysulfanylbutyl)indol-2-ylidene]ethylidene]-5-[(2E)-2-(3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]cyclopentylidene]-methyl-(4-methylphenyl)sulfonylazanium.

Molecular Properties

• Compound Name: (E)-[(2E,5E)-2-[(2E)-2-[3,3-dimethyl-1-(4-oxidoperoxysulfanylbutyl)indol-2-ylidene]ethylidene]-5-[(2E)-2-(3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]cyclopentylidene]-methyl-(4-methylphenyl)sulfonylazanium
• PubChem CID: 59550151
• Molecular Formula: C46H57N3O5S2
• Molecular Weight: 796.11 g/mol
• Exact Mass: 795.37
• IUPAC Name: (E)-[(2E,5E)-2-[(2E)-2-[3,3-dimethyl-1-(4-oxidoperoxysulfanylbutyl)indol-2-ylidene]ethylidene]-5-[(2E)-2-(3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]cyclopentylidene]-methyl-(4-methylphenyl)sulfonylazanium
• SMILES: CCCCCN1/C(=C/C=C2\CCC(=C\C=C3\N(CCCCSOO[O-])c4ccccc4C3(C)C)/C2=[N+](\C)S(=O)(=O)c2ccc(C)cc2)C(C)(C)c2ccccc21
• InChI: InChI=1S/C46H57N3O5S2/c1-8-9-14-31-48-40-19-12-10-17-38(40)45(3,4)42(48)29-25-35-23-24-36(44(35)47(7)56(51,52)37-27-21-34(2)22-28-37)26-30-43-46(5,6)39-18-11-13-20-41(39)49(43)32-15-16-33-55-54-53-50/h10-13,17-22,25-30H,8-9,14-16,23-24,31-33H2,1-7H3
• InChIKey: ZBEDRFVBKDTEIT-UHFFFAOYSA-N
• XLogP: 9.62
• TPSA: 85.15 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.11
LogP ≤ 5	9.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-[(2E,5E)-2-[(2E)-2-[3,3-dimethyl-1-(4-oxidoperoxysulfanylbutyl)indol-2-ylidene]ethylidene]-5-[(2E)-2-(3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]cyclopentylidene]-methyl-(4-methylphenyl)sulfonylazanium?

The IUPAC name of (E)-[(2E,5E)-2-[(2E)-2-[3,3-dimethyl-1-(4-oxidoperoxysulfanylbutyl)indol-2-ylidene]ethylidene]-5-[(2E)-2-(3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]cyclopentylidene]-methyl-(4-methylphenyl)sulfonylazanium (CID 59550151) is (E)-[(2E,5E)-2-[(2E)-2-[3,3-dimethyl-1-(4-oxidoperoxysulfanylbutyl)indol-2-ylidene]ethylidene]-5-[(2E)-2-(3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]cyclopentylidene]-methyl-(4-methylphenyl)sulfonylazanium.

What is the SMILES notation for (E)-[(2E,5E)-2-[(2E)-2-[3,3-dimethyl-1-(4-oxidoperoxysulfanylbutyl)indol-2-ylidene]ethylidene]-5-[(2E)-2-(3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]cyclopentylidene]-methyl-(4-methylphenyl)sulfonylazanium?

The canonical SMILES for (E)-[(2E,5E)-2-[(2E)-2-[3,3-dimethyl-1-(4-oxidoperoxysulfanylbutyl)indol-2-ylidene]ethylidene]-5-[(2E)-2-(3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]cyclopentylidene]-methyl-(4-methylphenyl)sulfonylazanium is CCCCCN1/C(=C/C=C2\CCC(=C\C=C3\N(CCCCSOO[O-])c4ccccc4C3(C)C)/C2=[N+](\C)S(=O)(=O)c2ccc(C)cc2)C(C)(C)c2ccccc21.

What is the InChIKey of (E)-[(2E,5E)-2-[(2E)-2-[3,3-dimethyl-1-(4-oxidoperoxysulfanylbutyl)indol-2-ylidene]ethylidene]-5-[(2E)-2-(3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]cyclopentylidene]-methyl-(4-methylphenyl)sulfonylazanium?

The InChIKey is ZBEDRFVBKDTEIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H57N3O5S2/c1-8-9-14-31-48-40-19-12-10-17-38(40)45(3,4)42(48)29-25-35-23-24-36(44(35)47(7)56(51,52)37-27-21-34(2)22-28-37)26-30-43-46(5,6)39-18-11-13-20-41(39)49(43)32-15-16-33-55-54-53-50/h10-13,17-22,25-30H,8-9,14-16,23-24,31-33H2,1-7H3.

What are the key properties of (E)-[(2E,5E)-2-[(2E)-2-[3,3-dimethyl-1-(4-oxidoperoxysulfanylbutyl)indol-2-ylidene]ethylidene]-5-[(2E)-2-(3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]cyclopentylidene]-methyl-(4-methylphenyl)sulfonylazanium?

(E)-[(2E,5E)-2-[(2E)-2-[3,3-dimethyl-1-(4-oxidoperoxysulfanylbutyl)indol-2-ylidene]ethylidene]-5-[(2E)-2-(3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]cyclopentylidene]-methyl-(4-methylphenyl)sulfonylazanium has a molecular weight of 796.11 g/mol, XLogP of 9.62, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-[(2E,5E)-2-[(2E)-2-[3,3-dimethyl-1-(4-oxidoperoxysulfanylbutyl)indol-2-ylidene]ethylidene]-5-[(2E)-2-(3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]cyclopentylidene]-methyl-(4-methylphenyl)sulfonylazanium is sourced from PubChem (CID 59550151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).