(2E)-1-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethyl]-2-[(2E,4E)-5-[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-(2-methoxyethyl)-3-methylindole-5-sulfonate

C47H61N3O19S3-2 — CID 140652469

About (2E)-1-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethyl]-2-[(2E,4E)-5-[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-(2-methoxyethyl)-3-methylindole-5-sulfonate

(2E)-1-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethyl]-2-[(2E,4E)-5-[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-(2-methoxyethyl)-3-methylindole-5-sulfonate (PubChem CID 140652469) has the molecular formula C47H61N3O19S3-2 and a molecular weight of 1068.21 g/mol. Its IUPAC name is (2E)-1-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethyl]-2-[(2E,4E)-5-[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-(2-methoxyethyl)-3-methylindole-5-sulfonate.

Molecular Properties

• Compound Name: (2E)-1-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethyl]-2-[(2E,4E)-5-[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-(2-methoxyethyl)-3-methylindole-5-sulfonate
• PubChem CID: 140652469
• Molecular Formula: C47H61N3O19S3-2
• Molecular Weight: 1068.21 g/mol
• Exact Mass: 1067.31
• IUPAC Name: (2E)-1-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethyl]-2-[(2E,4E)-5-[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-(2-methoxyethyl)-3-methylindole-5-sulfonate
• SMILES: COCCOCCOCCOCC[N+]1=C(/C=C/C=C/C=C2/N(CCOCCC(=O)ON3C(=O)CCC3=O)c3ccc(S(=O)(=O)[O-])cc3C2(C)CCOC)C(C)(CCCS(=O)(=O)[O-])c2cc(S(=O)(=O)[O-])ccc21
• InChI: InChI=1S/C47H63N3O19S3/c1-46(18-8-32-70(54,55)56)37-33-35(71(57,58)59)11-13-39(37)48(21-25-66-28-29-68-31-30-67-27-26-64-4)41(46)9-6-5-7-10-42-47(2,19-23-63-3)38-34-36(72(60,61)62)12-14-40(38)49(42)20-24-65-22-17-45(53)69-50-43(51)15-16-44(50)52/h5-7,9-14,33-34H,8,15-32H2,1-4H3,(H2-,54,55,56,57,58,59,60,61,62)/p-2
• InChIKey: GGLFNHFSLHWNNE-UHFFFAOYSA-L
• XLogP: 2.70
• TPSA: 296.91 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 31
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1068.21
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-1-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethyl]-2-[(2E,4E)-5-[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-(2-methoxyethyl)-3-methylindole-5-sulfonate?

The IUPAC name of (2E)-1-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethyl]-2-[(2E,4E)-5-[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-(2-methoxyethyl)-3-methylindole-5-sulfonate (CID 140652469) is (2E)-1-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethyl]-2-[(2E,4E)-5-[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-(2-methoxyethyl)-3-methylindole-5-sulfonate.

What is the SMILES notation for (2E)-1-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethyl]-2-[(2E,4E)-5-[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-(2-methoxyethyl)-3-methylindole-5-sulfonate?

The canonical SMILES for (2E)-1-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethyl]-2-[(2E,4E)-5-[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-(2-methoxyethyl)-3-methylindole-5-sulfonate is COCCOCCOCCOCC[N+]1=C(/C=C/C=C/C=C2/N(CCOCCC(=O)ON3C(=O)CCC3=O)c3ccc(S(=O)(=O)[O-])cc3C2(C)CCOC)C(C)(CCCS(=O)(=O)[O-])c2cc(S(=O)(=O)[O-])ccc21.

What is the InChIKey of (2E)-1-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethyl]-2-[(2E,4E)-5-[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-(2-methoxyethyl)-3-methylindole-5-sulfonate?

The InChIKey is GGLFNHFSLHWNNE-UHFFFAOYSA-L. The full InChI is InChI=1S/C47H63N3O19S3/c1-46(18-8-32-70(54,55)56)37-33-35(71(57,58)59)11-13-39(37)48(21-25-66-28-29-68-31-30-67-27-26-64-4)41(46)9-6-5-7-10-42-47(2,19-23-63-3)38-34-36(72(60,61)62)12-14-40(38)49(42)20-24-65-22-17-45(53)69-50-43(51)15-16-44(50)52/h5-7,9-14,33-34H,8,15-32H2,1-4H3,(H2-,54,55,56,57,58,59,60,61,62)/p-2.

What are the key properties of (2E)-1-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethyl]-2-[(2E,4E)-5-[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-(2-methoxyethyl)-3-methylindole-5-sulfonate?

(2E)-1-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethyl]-2-[(2E,4E)-5-[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-(2-methoxyethyl)-3-methylindole-5-sulfonate has a molecular weight of 1068.21 g/mol, XLogP of 2.70, 31 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-1-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethyl]-2-[(2E,4E)-5-[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-(2-methoxyethyl)-3-methylindole-5-sulfonate is sourced from PubChem (CID 140652469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).