(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[(2E,4E)-5-[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]ethoxy]ethoxy]propanoate chloride

C45H60ClN3O10 — CID 155489821

About (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[(2E,4E)-5-[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]ethoxy]ethoxy]propanoate chloride

(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[(2E,4E)-5-[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]ethoxy]ethoxy]propanoate chloride (PubChem CID 155489821) has the molecular formula C45H60ClN3O10 and a molecular weight of 838.44 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[(2E,4E)-5-[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]ethoxy]ethoxy]propanoate chloride.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[(2E,4E)-5-[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]ethoxy]ethoxy]propanoate chloride
• PubChem CID: 155489821
• Molecular Formula: C45H60ClN3O10
• Molecular Weight: 838.44 g/mol
• Exact Mass: 837.40
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[(2E,4E)-5-[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]ethoxy]ethoxy]propanoate chloride
• SMILES: COCCOCCOCCOCC[N+]1=C(/C=C/C=C/C=C2N(CCOCCOCCC(=O)ON3C(=O)CCC3=O)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.[Cl-]
• InChI: InChI=1S/C45H60N3O10.ClH/c1-44(2)35-13-9-11-15-37(35)46(22-25-54-30-29-53-24-21-43(51)58-48-41(49)19-20-42(48)50)39(44)17-7-6-8-18-40-45(3,4)36-14-10-12-16-38(36)47(40)23-26-55-31-32-57-34-33-56-28-27-52-5;/h6-18H,19-34H2,1-5H3;1H/q+1;/p-1
• InChIKey: QBKOBGOQDYZADQ-UHFFFAOYSA-M
• XLogP: 2.59
• TPSA: 125.31 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 25
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	838.44
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[(2E,4E)-5-[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]ethoxy]ethoxy]propanoate chloride?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[(2E,4E)-5-[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]ethoxy]ethoxy]propanoate chloride (CID 155489821) is (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[(2E,4E)-5-[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]ethoxy]ethoxy]propanoate chloride.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[(2E,4E)-5-[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]ethoxy]ethoxy]propanoate chloride?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[(2E,4E)-5-[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]ethoxy]ethoxy]propanoate chloride is COCCOCCOCCOCC[N+]1=C(/C=C/C=C/C=C2N(CCOCCOCCC(=O)ON3C(=O)CCC3=O)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.[Cl-].

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[(2E,4E)-5-[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]ethoxy]ethoxy]propanoate chloride?

The InChIKey is QBKOBGOQDYZADQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C45H60N3O10.ClH/c1-44(2)35-13-9-11-15-37(35)46(22-25-54-30-29-53-24-21-43(51)58-48-41(49)19-20-42(48)50)39(44)17-7-6-8-18-40-45(3,4)36-14-10-12-16-38(36)47(40)23-26-55-31-32-57-34-33-56-28-27-52-5;/h6-18H,19-34H2,1-5H3;1H/q+1;/p-1.

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[(2E,4E)-5-[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]ethoxy]ethoxy]propanoate chloride?

(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[(2E,4E)-5-[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]ethoxy]ethoxy]propanoate chloride has a molecular weight of 838.44 g/mol, XLogP of 2.59, 25 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[(2E,4E)-5-[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]ethoxy]ethoxy]propanoate chloride is sourced from PubChem (CID 155489821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).