1-[3-[(2E)-2-[(2E,4E)-5-[1,3-bis[2-(2-methoxyethoxy)ethyl]-3-methylindol-1-ium-2-yl]penta-2,4-dienylidene]-3-[2-(2-methoxyethoxy)ethyl]-1-[3-(2-methoxyethoxy)propyl]-3-methylindol-5-yl]-2-oxopropyl]pyrrolidine-2,5-dione

C51H72N3O11+ — CID 89308942

About 1-[3-[(2E)-2-[(2E,4E)-5-[1,3-bis[2-(2-methoxyethoxy)ethyl]-3-methylindol-1-ium-2-yl]penta-2,4-dienylidene]-3-[2-(2-methoxyethoxy)ethyl]-1-[3-(2-methoxyethoxy)propyl]-3-methylindol-5-yl]-2-oxopropyl]pyrrolidine-2,5-dione

1-[3-[(2E)-2-[(2E,4E)-5-[1,3-bis[2-(2-methoxyethoxy)ethyl]-3-methylindol-1-ium-2-yl]penta-2,4-dienylidene]-3-[2-(2-methoxyethoxy)ethyl]-1-[3-(2-methoxyethoxy)propyl]-3-methylindol-5-yl]-2-oxopropyl]pyrrolidine-2,5-dione (PubChem CID 89308942) has the molecular formula C51H72N3O11+ and a molecular weight of 903.15 g/mol. Its IUPAC name is 1-[3-[(2E)-2-[(2E,4E)-5-[1,3-bis[2-(2-methoxyethoxy)ethyl]-3-methylindol-1-ium-2-yl]penta-2,4-dienylidene]-3-[2-(2-methoxyethoxy)ethyl]-1-[3-(2-methoxyethoxy)propyl]-3-methylindol-5-yl]-2-oxopropyl]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: 1-[3-[(2E)-2-[(2E,4E)-5-[1,3-bis[2-(2-methoxyethoxy)ethyl]-3-methylindol-1-ium-2-yl]penta-2,4-dienylidene]-3-[2-(2-methoxyethoxy)ethyl]-1-[3-(2-methoxyethoxy)propyl]-3-methylindol-5-yl]-2-oxopropyl]pyrrolidine-2,5-dione
• PubChem CID: 89308942
• Molecular Formula: C51H72N3O11+
• Molecular Weight: 903.15 g/mol
• Exact Mass: 902.52
• IUPAC Name: 1-[3-[(2E)-2-[(2E,4E)-5-[1,3-bis[2-(2-methoxyethoxy)ethyl]-3-methylindol-1-ium-2-yl]penta-2,4-dienylidene]-3-[2-(2-methoxyethoxy)ethyl]-1-[3-(2-methoxyethoxy)propyl]-3-methylindol-5-yl]-2-oxopropyl]pyrrolidine-2,5-dione
• SMILES: COCCOCCCN1/C(=C/C=C/C=C/C2=[N+](CCOCCOC)c3ccccc3C2(C)CCOCCOC)C(C)(CCOCCOC)c2cc(CC(=O)CN3C(=O)CCC3=O)ccc21
• InChI: InChI=1S/C51H72N3O11/c1-50(21-26-63-34-30-59-4)42-13-10-11-14-44(42)53(24-28-65-36-32-61-6)46(50)15-8-7-9-16-47-51(2,22-27-64-35-31-60-5)43-38-40(37-41(55)39-54-48(56)19-20-49(54)57)17-18-45(43)52(47)23-12-25-62-33-29-58-3/h7-11,13-18,38H,12,19-37,39H2,1-6H3/q+1
• InChIKey: MWDBCWNAXKXFNP-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 134.54 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 32
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	903.15
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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 1-[3-[(2E)-2-[(2E,4E)-5-[1,3-bis[2-(2-methoxyethoxy)ethyl]-3-methylindol-1-ium-2-yl]penta-2,4-dienylidene]-3-[2-(2-methoxyethoxy)ethyl]-1-[3-(2-methoxyethoxy)propyl]-3-methylindol-5-yl]-2-oxopropyl]pyrrolidine-2,5-dione?

The IUPAC name of 1-[3-[(2E)-2-[(2E,4E)-5-[1,3-bis[2-(2-methoxyethoxy)ethyl]-3-methylindol-1-ium-2-yl]penta-2,4-dienylidene]-3-[2-(2-methoxyethoxy)ethyl]-1-[3-(2-methoxyethoxy)propyl]-3-methylindol-5-yl]-2-oxopropyl]pyrrolidine-2,5-dione (CID 89308942) is 1-[3-[(2E)-2-[(2E,4E)-5-[1,3-bis[2-(2-methoxyethoxy)ethyl]-3-methylindol-1-ium-2-yl]penta-2,4-dienylidene]-3-[2-(2-methoxyethoxy)ethyl]-1-[3-(2-methoxyethoxy)propyl]-3-methylindol-5-yl]-2-oxopropyl]pyrrolidine-2,5-dione.

What is the SMILES notation for 1-[3-[(2E)-2-[(2E,4E)-5-[1,3-bis[2-(2-methoxyethoxy)ethyl]-3-methylindol-1-ium-2-yl]penta-2,4-dienylidene]-3-[2-(2-methoxyethoxy)ethyl]-1-[3-(2-methoxyethoxy)propyl]-3-methylindol-5-yl]-2-oxopropyl]pyrrolidine-2,5-dione?

The canonical SMILES for 1-[3-[(2E)-2-[(2E,4E)-5-[1,3-bis[2-(2-methoxyethoxy)ethyl]-3-methylindol-1-ium-2-yl]penta-2,4-dienylidene]-3-[2-(2-methoxyethoxy)ethyl]-1-[3-(2-methoxyethoxy)propyl]-3-methylindol-5-yl]-2-oxopropyl]pyrrolidine-2,5-dione is COCCOCCCN1/C(=C/C=C/C=C/C2=[N+](CCOCCOC)c3ccccc3C2(C)CCOCCOC)C(C)(CCOCCOC)c2cc(CC(=O)CN3C(=O)CCC3=O)ccc21.

What is the InChIKey of 1-[3-[(2E)-2-[(2E,4E)-5-[1,3-bis[2-(2-methoxyethoxy)ethyl]-3-methylindol-1-ium-2-yl]penta-2,4-dienylidene]-3-[2-(2-methoxyethoxy)ethyl]-1-[3-(2-methoxyethoxy)propyl]-3-methylindol-5-yl]-2-oxopropyl]pyrrolidine-2,5-dione?

The InChIKey is MWDBCWNAXKXFNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H72N3O11/c1-50(21-26-63-34-30-59-4)42-13-10-11-14-44(42)53(24-28-65-36-32-61-6)46(50)15-8-7-9-16-47-51(2,22-27-64-35-31-60-5)43-38-40(37-41(55)39-54-48(56)19-20-49(54)57)17-18-45(43)52(47)23-12-25-62-33-29-58-3/h7-11,13-18,38H,12,19-37,39H2,1-6H3/q+1.

What are the key properties of 1-[3-[(2E)-2-[(2E,4E)-5-[1,3-bis[2-(2-methoxyethoxy)ethyl]-3-methylindol-1-ium-2-yl]penta-2,4-dienylidene]-3-[2-(2-methoxyethoxy)ethyl]-1-[3-(2-methoxyethoxy)propyl]-3-methylindol-5-yl]-2-oxopropyl]pyrrolidine-2,5-dione?

1-[3-[(2E)-2-[(2E,4E)-5-[1,3-bis[2-(2-methoxyethoxy)ethyl]-3-methylindol-1-ium-2-yl]penta-2,4-dienylidene]-3-[2-(2-methoxyethoxy)ethyl]-1-[3-(2-methoxyethoxy)propyl]-3-methylindol-5-yl]-2-oxopropyl]pyrrolidine-2,5-dione has a molecular weight of 903.15 g/mol, XLogP of 5.90, 32 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(2E)-2-[(2E,4E)-5-[1,3-bis[2-(2-methoxyethoxy)ethyl]-3-methylindol-1-ium-2-yl]penta-2,4-dienylidene]-3-[2-(2-methoxyethoxy)ethyl]-1-[3-(2-methoxyethoxy)propyl]-3-methylindol-5-yl]-2-oxopropyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 89308942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).