(2,5-dioxopyrrolidin-1-yl) 6-[2-[5-[1-ethyl-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindol-2-ylidene]penta-1,3-dienyl]-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindol-1-ium-1-yl]hexanoate

C53H76N3O12+ — CID 158082585

About (2,5-dioxopyrrolidin-1-yl) 6-[2-[5-[1-ethyl-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindol-2-ylidene]penta-1,3-dienyl]-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindol-1-ium-1-yl]hexanoate

(2,5-dioxopyrrolidin-1-yl) 6-[2-[5-[1-ethyl-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindol-2-ylidene]penta-1,3-dienyl]-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindol-1-ium-1-yl]hexanoate (PubChem CID 158082585) has the molecular formula C53H76N3O12+ and a molecular weight of 947.20 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 6-[2-[5-[1-ethyl-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindol-2-ylidene]penta-1,3-dienyl]-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindol-1-ium-1-yl]hexanoate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 6-[2-[5-[1-ethyl-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindol-2-ylidene]penta-1,3-dienyl]-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindol-1-ium-1-yl]hexanoate
• PubChem CID: 158082585
• Molecular Formula: C53H76N3O12+
• Molecular Weight: 947.20 g/mol
• Exact Mass: 946.54
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 6-[2-[5-[1-ethyl-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindol-2-ylidene]penta-1,3-dienyl]-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindol-1-ium-1-yl]hexanoate
• SMILES: CCN1C(=CC=CC=CC2=[N+](CCCCCC(=O)ON3C(=O)CCC3=O)c3ccccc3C2(C)CCOCCOCCOCCOC)C(C)(CCOCCOCCOCCOC)c2ccccc21
• InChI: InChI=1S/C53H76N3O12/c1-6-54-45-19-14-12-17-43(45)52(2,26-29-62-35-37-66-41-39-64-33-31-60-4)47(54)21-9-7-10-22-48-53(3,27-30-63-36-38-67-42-40-65-34-32-61-5)44-18-13-15-20-46(44)55(48)28-16-8-11-23-51(59)68-56-49(57)24-25-50(56)58/h7,9-10,12-15,17-22H,6,8,11,16,23-42H2,1-5H3/q+1
• InChIKey: ZBVXZJANYCYHRD-UHFFFAOYSA-N
• XLogP: 7.18
• TPSA: 143.77 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 35
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	947.20
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

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) 6-[2-[5-[1-ethyl-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindol-2-ylidene]penta-1,3-dienyl]-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindol-1-ium-1-yl]hexanoate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[2-[5-[1-ethyl-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindol-2-ylidene]penta-1,3-dienyl]-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindol-1-ium-1-yl]hexanoate (CID 158082585) is (2,5-dioxopyrrolidin-1-yl) 6-[2-[5-[1-ethyl-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindol-2-ylidene]penta-1,3-dienyl]-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindol-1-ium-1-yl]hexanoate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 6-[2-[5-[1-ethyl-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindol-2-ylidene]penta-1,3-dienyl]-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindol-1-ium-1-yl]hexanoate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 6-[2-[5-[1-ethyl-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindol-2-ylidene]penta-1,3-dienyl]-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindol-1-ium-1-yl]hexanoate is CCN1C(=CC=CC=CC2=[N+](CCCCCC(=O)ON3C(=O)CCC3=O)c3ccccc3C2(C)CCOCCOCCOCCOC)C(C)(CCOCCOCCOCCOC)c2ccccc21.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 6-[2-[5-[1-ethyl-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindol-2-ylidene]penta-1,3-dienyl]-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindol-1-ium-1-yl]hexanoate?

The InChIKey is ZBVXZJANYCYHRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H76N3O12/c1-6-54-45-19-14-12-17-43(45)52(2,26-29-62-35-37-66-41-39-64-33-31-60-4)47(54)21-9-7-10-22-48-53(3,27-30-63-36-38-67-42-40-65-34-32-61-5)44-18-13-15-20-46(44)55(48)28-16-8-11-23-51(59)68-56-49(57)24-25-50(56)58/h7,9-10,12-15,17-22H,6,8,11,16,23-42H2,1-5H3/q+1.

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 6-[2-[5-[1-ethyl-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindol-2-ylidene]penta-1,3-dienyl]-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindol-1-ium-1-yl]hexanoate?

(2,5-dioxopyrrolidin-1-yl) 6-[2-[5-[1-ethyl-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindol-2-ylidene]penta-1,3-dienyl]-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindol-1-ium-1-yl]hexanoate has a molecular weight of 947.20 g/mol, XLogP of 7.18, 35 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 6-[2-[5-[1-ethyl-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindol-2-ylidene]penta-1,3-dienyl]-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindol-1-ium-1-yl]hexanoate is sourced from PubChem (CID 158082585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).