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

C49H67N3O21S3-2 — CID 140616297

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

(2E)-1-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethyl]-2-[(E)-3-[1-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-(2-methoxyethyl)-3-methylindole-5-sulfonate (PubChem CID 140616297) has the molecular formula C49H67N3O21S3-2 and a molecular weight of 1130.28 g/mol. Its IUPAC name is (2E)-1-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethyl]-2-[(E)-3-[1-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]prop-2-enylidene]-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-[(E)-3-[1-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-(2-methoxyethyl)-3-methylindole-5-sulfonate
• PubChem CID: 140616297
• Molecular Formula: C49H67N3O21S3-2
• Molecular Weight: 1130.28 g/mol
• Exact Mass: 1129.34
• IUPAC Name: (2E)-1-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethyl]-2-[(E)-3-[1-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-(2-methoxyethyl)-3-methylindole-5-sulfonate
• SMILES: COCCOCCOCCOCCOCCOCC[N+]1=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/C49H69N3O21S3/c1-48(16-6-34-74(56,57)58)39-35-37(75(59,60)61)9-11-41(39)50(19-23-68-26-27-70-30-31-72-33-32-71-29-28-69-25-24-66-4)43(48)7-5-8-44-49(2,17-21-65-3)40-36-38(76(62,63)64)10-12-42(40)51(44)18-22-67-20-15-47(55)73-52-45(53)13-14-46(52)54/h5,7-12,35-36H,6,13-34H2,1-4H3,(H2-,56,57,58,59,60,61,62,63,64)/p-2
• InChIKey: ZRVMLYWIDILSLD-UHFFFAOYSA-L
• XLogP: 2.17
• TPSA: 315.37 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 36
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1130.28
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', '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-[(E)-3-[1-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]prop-2-enylidene]-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-[(E)-3-[1-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-(2-methoxyethyl)-3-methylindole-5-sulfonate (CID 140616297) is (2E)-1-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethyl]-2-[(E)-3-[1-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]prop-2-enylidene]-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-[(E)-3-[1-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]prop-2-enylidene]-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-[(E)-3-[1-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-(2-methoxyethyl)-3-methylindole-5-sulfonate is COCCOCCOCCOCCOCCOCC[N+]1=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-[(E)-3-[1-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-(2-methoxyethyl)-3-methylindole-5-sulfonate?

The InChIKey is ZRVMLYWIDILSLD-UHFFFAOYSA-L. The full InChI is InChI=1S/C49H69N3O21S3/c1-48(16-6-34-74(56,57)58)39-35-37(75(59,60)61)9-11-41(39)50(19-23-68-26-27-70-30-31-72-33-32-71-29-28-69-25-24-66-4)43(48)7-5-8-44-49(2,17-21-65-3)40-36-38(76(62,63)64)10-12-42(40)51(44)18-22-67-20-15-47(55)73-52-45(53)13-14-46(52)54/h5,7-12,35-36H,6,13-34H2,1-4H3,(H2-,56,57,58,59,60,61,62,63,64)/p-2.

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

(2E)-1-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethyl]-2-[(E)-3-[1-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-(2-methoxyethyl)-3-methylindole-5-sulfonate has a molecular weight of 1130.28 g/mol, XLogP of 2.17, 36 rotatable bonds, 0 hydrogen bond donors, and 22 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-[(E)-3-[1-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-(2-methoxyethyl)-3-methylindole-5-sulfonate is sourced from PubChem (CID 140616297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).