(2E)-2-[(2E,4E)-5-[3,3-dimethyl-1-[2-[2-[2-[2-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]indol-1-ium-2-yl]penta-2,4-dienylidene]-1-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,3-dimethylindole chloride

C65H103ClN2O18 — CID 155920667

About (2E)-2-[(2E,4E)-5-[3,3-dimethyl-1-[2-[2-[2-[2-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]indol-1-ium-2-yl]penta-2,4-dienylidene]-1-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,3-dimethylindole chloride

(2E)-2-[(2E,4E)-5-[3,3-dimethyl-1-[2-[2-[2-[2-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]indol-1-ium-2-yl]penta-2,4-dienylidene]-1-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,3-dimethylindole chloride (PubChem CID 155920667) has the molecular formula C65H103ClN2O18 and a molecular weight of 1235.99 g/mol. Its IUPAC name is (2E)-2-[(2E,4E)-5-[3,3-dimethyl-1-[2-[2-[2-[2-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]indol-1-ium-2-yl]penta-2,4-dienylidene]-1-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,3-dimethylindole chloride.

Molecular Properties

• Compound Name: (2E)-2-[(2E,4E)-5-[3,3-dimethyl-1-[2-[2-[2-[2-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]indol-1-ium-2-yl]penta-2,4-dienylidene]-1-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,3-dimethylindole chloride
• PubChem CID: 155920667
• Molecular Formula: C65H103ClN2O18
• Molecular Weight: 1235.99 g/mol
• Exact Mass: 1234.69
• IUPAC Name: (2E)-2-[(2E,4E)-5-[3,3-dimethyl-1-[2-[2-[2-[2-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]indol-1-ium-2-yl]penta-2,4-dienylidene]-1-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,3-dimethylindole chloride
• SMILES: C#CCOCCOCCOCCOCCOCCOCCOCCOCCOCC[N+]1=C(/C=C/C=C/C=C2/N(CCOCCOCCOCCOCCOCCOCCOCCOCCOC)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.[Cl-]
• InChI: InChI=1S/C65H103N2O18.ClH/c1-7-23-69-28-31-73-36-39-77-44-47-81-52-55-85-57-54-83-49-46-79-41-38-75-33-30-71-25-22-67-61-18-14-12-16-59(61)65(4,5)63(67)20-10-8-9-19-62-64(2,3)58-15-11-13-17-60(58)66(62)21-24-70-29-32-74-37-40-78-45-48-82-53-56-84-51-50-80-43-42-76-35-34-72-27-26-68-6;/h1,8-20H,21-57H2,2-6H3;1H/q+1;/p-1
• InChIKey: JZVAYHBQJGOEPM-UHFFFAOYSA-M
• XLogP: 3.42
• TPSA: 172.39 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 58
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1235.99
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(2E,4E)-5-[3,3-dimethyl-1-[2-[2-[2-[2-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]indol-1-ium-2-yl]penta-2,4-dienylidene]-1-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,3-dimethylindole chloride?

The IUPAC name of (2E)-2-[(2E,4E)-5-[3,3-dimethyl-1-[2-[2-[2-[2-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]indol-1-ium-2-yl]penta-2,4-dienylidene]-1-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,3-dimethylindole chloride (CID 155920667) is (2E)-2-[(2E,4E)-5-[3,3-dimethyl-1-[2-[2-[2-[2-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]indol-1-ium-2-yl]penta-2,4-dienylidene]-1-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,3-dimethylindole chloride.

What is the SMILES notation for (2E)-2-[(2E,4E)-5-[3,3-dimethyl-1-[2-[2-[2-[2-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]indol-1-ium-2-yl]penta-2,4-dienylidene]-1-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,3-dimethylindole chloride?

The canonical SMILES for (2E)-2-[(2E,4E)-5-[3,3-dimethyl-1-[2-[2-[2-[2-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]indol-1-ium-2-yl]penta-2,4-dienylidene]-1-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,3-dimethylindole chloride is C#CCOCCOCCOCCOCCOCCOCCOCCOCCOCC[N+]1=C(/C=C/C=C/C=C2/N(CCOCCOCCOCCOCCOCCOCCOCCOCCOC)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.[Cl-].

What is the InChIKey of (2E)-2-[(2E,4E)-5-[3,3-dimethyl-1-[2-[2-[2-[2-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]indol-1-ium-2-yl]penta-2,4-dienylidene]-1-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,3-dimethylindole chloride?

The InChIKey is JZVAYHBQJGOEPM-UHFFFAOYSA-M. The full InChI is InChI=1S/C65H103N2O18.ClH/c1-7-23-69-28-31-73-36-39-77-44-47-81-52-55-85-57-54-83-49-46-79-41-38-75-33-30-71-25-22-67-61-18-14-12-16-59(61)65(4,5)63(67)20-10-8-9-19-62-64(2,3)58-15-11-13-17-60(58)66(62)21-24-70-29-32-74-37-40-78-45-48-82-53-56-84-51-50-80-43-42-76-35-34-72-27-26-68-6;/h1,8-20H,21-57H2,2-6H3;1H/q+1;/p-1.

What are the key properties of (2E)-2-[(2E,4E)-5-[3,3-dimethyl-1-[2-[2-[2-[2-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]indol-1-ium-2-yl]penta-2,4-dienylidene]-1-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,3-dimethylindole chloride?

(2E)-2-[(2E,4E)-5-[3,3-dimethyl-1-[2-[2-[2-[2-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]indol-1-ium-2-yl]penta-2,4-dienylidene]-1-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,3-dimethylindole chloride has a molecular weight of 1235.99 g/mol, XLogP of 3.42, 58 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(2E,4E)-5-[3,3-dimethyl-1-[2-[2-[2-[2-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]indol-1-ium-2-yl]penta-2,4-dienylidene]-1-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,3-dimethylindole chloride is sourced from PubChem (CID 155920667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).