(2E)-2-[(2E)-2-[3-[(E)-2-[5-methoxy-1-(3-methoxypropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-tritylsulfanylcyclopent-2-en-1-ylidene]ethylidene]-1-(3-methoxypropyl)-3,3,5-trimethylindole

C58H65N2O3S+ — CID 159217190

About (2E)-2-[(2E)-2-[3-[(E)-2-[5-methoxy-1-(3-methoxypropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-tritylsulfanylcyclopent-2-en-1-ylidene]ethylidene]-1-(3-methoxypropyl)-3,3,5-trimethylindole

(2E)-2-[(2E)-2-[3-[(E)-2-[5-methoxy-1-(3-methoxypropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-tritylsulfanylcyclopent-2-en-1-ylidene]ethylidene]-1-(3-methoxypropyl)-3,3,5-trimethylindole (PubChem CID 159217190) has the molecular formula C58H65N2O3S+ and a molecular weight of 870.24 g/mol. Its IUPAC name is (2E)-2-[(2E)-2-[3-[(E)-2-[5-methoxy-1-(3-methoxypropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-tritylsulfanylcyclopent-2-en-1-ylidene]ethylidene]-1-(3-methoxypropyl)-3,3,5-trimethylindole.

Molecular Properties

• Compound Name: (2E)-2-[(2E)-2-[3-[(E)-2-[5-methoxy-1-(3-methoxypropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-tritylsulfanylcyclopent-2-en-1-ylidene]ethylidene]-1-(3-methoxypropyl)-3,3,5-trimethylindole
• PubChem CID: 159217190
• Molecular Formula: C58H65N2O3S+
• Molecular Weight: 870.24 g/mol
• Exact Mass: 869.47
• IUPAC Name: (2E)-2-[(2E)-2-[3-[(E)-2-[5-methoxy-1-(3-methoxypropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-tritylsulfanylcyclopent-2-en-1-ylidene]ethylidene]-1-(3-methoxypropyl)-3,3,5-trimethylindole
• SMILES: COCCCN1/C(=C/C=C2\CCC(/C=C/C3=[N+](CCCOC)c4ccc(OC)cc4C3(C)C)=C2SC(c2ccccc2)(c2ccccc2)c2ccccc2)C(C)(C)c2cc(C)ccc21
• InChI: InChI=1S/C58H65N2O3S/c1-42-26-32-51-49(40-42)56(2,3)53(59(51)36-18-38-61-6)34-29-43-27-28-44(30-35-54-57(4,5)50-41-48(63-8)31-33-52(50)60(54)37-19-39-62-7)55(43)64-58(45-20-12-9-13-21-45,46-22-14-10-15-23-46)47-24-16-11-17-25-47/h9-17,20-26,29-35,40-41H,18-19,27-28,36-39H2,1-8H3/q+1
• InChIKey: ODSUCFVKBJYUME-UHFFFAOYSA-N
• XLogP: 13.39
• TPSA: 33.94 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	870.24
LogP ≤ 5	13.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(2E)-2-[3-[(E)-2-[5-methoxy-1-(3-methoxypropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-tritylsulfanylcyclopent-2-en-1-ylidene]ethylidene]-1-(3-methoxypropyl)-3,3,5-trimethylindole?

The IUPAC name of (2E)-2-[(2E)-2-[3-[(E)-2-[5-methoxy-1-(3-methoxypropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-tritylsulfanylcyclopent-2-en-1-ylidene]ethylidene]-1-(3-methoxypropyl)-3,3,5-trimethylindole (CID 159217190) is (2E)-2-[(2E)-2-[3-[(E)-2-[5-methoxy-1-(3-methoxypropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-tritylsulfanylcyclopent-2-en-1-ylidene]ethylidene]-1-(3-methoxypropyl)-3,3,5-trimethylindole.

What is the SMILES notation for (2E)-2-[(2E)-2-[3-[(E)-2-[5-methoxy-1-(3-methoxypropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-tritylsulfanylcyclopent-2-en-1-ylidene]ethylidene]-1-(3-methoxypropyl)-3,3,5-trimethylindole?

The canonical SMILES for (2E)-2-[(2E)-2-[3-[(E)-2-[5-methoxy-1-(3-methoxypropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-tritylsulfanylcyclopent-2-en-1-ylidene]ethylidene]-1-(3-methoxypropyl)-3,3,5-trimethylindole is COCCCN1/C(=C/C=C2\CCC(/C=C/C3=[N+](CCCOC)c4ccc(OC)cc4C3(C)C)=C2SC(c2ccccc2)(c2ccccc2)c2ccccc2)C(C)(C)c2cc(C)ccc21.

What is the InChIKey of (2E)-2-[(2E)-2-[3-[(E)-2-[5-methoxy-1-(3-methoxypropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-tritylsulfanylcyclopent-2-en-1-ylidene]ethylidene]-1-(3-methoxypropyl)-3,3,5-trimethylindole?

The InChIKey is ODSUCFVKBJYUME-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H65N2O3S/c1-42-26-32-51-49(40-42)56(2,3)53(59(51)36-18-38-61-6)34-29-43-27-28-44(30-35-54-57(4,5)50-41-48(63-8)31-33-52(50)60(54)37-19-39-62-7)55(43)64-58(45-20-12-9-13-21-45,46-22-14-10-15-23-46)47-24-16-11-17-25-47/h9-17,20-26,29-35,40-41H,18-19,27-28,36-39H2,1-8H3/q+1.

What are the key properties of (2E)-2-[(2E)-2-[3-[(E)-2-[5-methoxy-1-(3-methoxypropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-tritylsulfanylcyclopent-2-en-1-ylidene]ethylidene]-1-(3-methoxypropyl)-3,3,5-trimethylindole?

(2E)-2-[(2E)-2-[3-[(E)-2-[5-methoxy-1-(3-methoxypropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-tritylsulfanylcyclopent-2-en-1-ylidene]ethylidene]-1-(3-methoxypropyl)-3,3,5-trimethylindole has a molecular weight of 870.24 g/mol, XLogP of 13.39, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(2E)-2-[3-[(E)-2-[5-methoxy-1-(3-methoxypropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-tritylsulfanylcyclopent-2-en-1-ylidene]ethylidene]-1-(3-methoxypropyl)-3,3,5-trimethylindole is sourced from PubChem (CID 159217190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).