(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[(2E)-2-[(E)-5-[1,3-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindol-1-ium-2-yl]pent-2-enylidene]-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

C65H102N3O20+ — CID 163702538

About (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[(2E)-2-[(E)-5-[1,3-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindol-1-ium-2-yl]pent-2-enylidene]-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[(2E)-2-[(E)-5-[1,3-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindol-1-ium-2-yl]pent-2-enylidene]-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (PubChem CID 163702538) has the molecular formula C65H102N3O20+ and a molecular weight of 1245.53 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[(2E)-2-[(E)-5-[1,3-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindol-1-ium-2-yl]pent-2-enylidene]-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[(2E)-2-[(E)-5-[1,3-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindol-1-ium-2-yl]pent-2-enylidene]-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
• PubChem CID: 163702538
• Molecular Formula: C65H102N3O20+
• Molecular Weight: 1245.53 g/mol
• Exact Mass: 1244.71
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[(2E)-2-[(E)-5-[1,3-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindol-1-ium-2-yl]pent-2-enylidene]-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
• SMILES: COCCOCCOCCOCC[N+]1=C(CC/C=C/C=C2/N(CCOCCOCCOCCOCCC(=O)ON3C(=O)CCC3=O)c3ccccc3C2(C)CCOCCOCCOCCOC)C(C)(CCOCCOCCOCCOC)c2ccccc21
• InChI: InChI=1S/C65H102N3O20/c1-64(22-27-76-38-43-84-50-47-80-34-31-72-3)55-13-9-11-15-57(55)66(24-29-78-40-45-86-52-49-82-36-33-74-5)59(64)17-7-6-8-18-60-65(2,23-28-77-39-44-85-51-48-81-35-32-73-4)56-14-10-12-16-58(56)67(60)25-30-79-41-46-87-54-53-83-42-37-75-26-21-63(71)88-68-61(69)19-20-62(68)70/h6,8-16,18H,7,17,19-54H2,1-5H3/q+1/b8-6+,60-18+
• InChIKey: KCHABMLJETZANO-CBFZLHDZSA-N
• XLogP: 5.97
• TPSA: 217.61 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 56
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1245.53
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', '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-[2-[(2E)-2-[(E)-5-[1,3-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindol-1-ium-2-yl]pent-2-enylidene]-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[(2E)-2-[(E)-5-[1,3-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindol-1-ium-2-yl]pent-2-enylidene]-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (CID 163702538) is (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[(2E)-2-[(E)-5-[1,3-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindol-1-ium-2-yl]pent-2-enylidene]-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[(2E)-2-[(E)-5-[1,3-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindol-1-ium-2-yl]pent-2-enylidene]-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[(2E)-2-[(E)-5-[1,3-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindol-1-ium-2-yl]pent-2-enylidene]-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is COCCOCCOCCOCC[N+]1=C(CC/C=C/C=C2/N(CCOCCOCCOCCOCCC(=O)ON3C(=O)CCC3=O)c3ccccc3C2(C)CCOCCOCCOCCOC)C(C)(CCOCCOCCOCCOC)c2ccccc21.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[(2E)-2-[(E)-5-[1,3-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindol-1-ium-2-yl]pent-2-enylidene]-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

The InChIKey is KCHABMLJETZANO-CBFZLHDZSA-N. The full InChI is InChI=1S/C65H102N3O20/c1-64(22-27-76-38-43-84-50-47-80-34-31-72-3)55-13-9-11-15-57(55)66(24-29-78-40-45-86-52-49-82-36-33-74-5)59(64)17-7-6-8-18-60-65(2,23-28-77-39-44-85-51-48-81-35-32-73-4)56-14-10-12-16-58(56)67(60)25-30-79-41-46-87-54-53-83-42-37-75-26-21-63(71)88-68-61(69)19-20-62(68)70/h6,8-16,18H,7,17,19-54H2,1-5H3/q+1/b8-6+,60-18+.

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[(2E)-2-[(E)-5-[1,3-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindol-1-ium-2-yl]pent-2-enylidene]-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[(2E)-2-[(E)-5-[1,3-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindol-1-ium-2-yl]pent-2-enylidene]-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate has a molecular weight of 1245.53 g/mol, XLogP of 5.97, 56 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[(2E)-2-[(E)-5-[1,3-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindol-1-ium-2-yl]pent-2-enylidene]-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 163702538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).