(2E)-1-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethyl]-2-[(2E,4E,6E)-7-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-(2-methoxyethyl)-3-methylindole-5-sulfonate

C47H59N3O18S3-2 — CID 140616244

About (2E)-1-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethyl]-2-[(2E,4E,6E)-7-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-(2-methoxyethyl)-3-methylindole-5-sulfonate

(2E)-1-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethyl]-2-[(2E,4E,6E)-7-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-(2-methoxyethyl)-3-methylindole-5-sulfonate (PubChem CID 140616244) has the molecular formula C47H59N3O18S3-2 and a molecular weight of 1050.19 g/mol. Its IUPAC name is (2E)-1-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethyl]-2-[(2E,4E,6E)-7-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-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,6E)-7-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-(2-methoxyethyl)-3-methylindole-5-sulfonate
• PubChem CID: 140616244
• Molecular Formula: C47H59N3O18S3-2
• Molecular Weight: 1050.19 g/mol
• Exact Mass: 1049.30
• IUPAC Name: (2E)-1-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethyl]-2-[(2E,4E,6E)-7-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-(2-methoxyethyl)-3-methylindole-5-sulfonate
• SMILES: COCCOCCOCC[N+]1=C(/C=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/C47H61N3O18S3/c1-46(20-10-32-69(54,55)56)37-33-35(70(57,58)59)13-15-39(37)48(23-27-66-30-31-67-29-28-64-4)41(46)11-8-6-5-7-9-12-42-47(2,21-25-63-3)38-34-36(71(60,61)62)14-16-40(38)49(42)22-26-65-24-19-45(53)68-50-43(51)17-18-44(50)52/h5-9,11-16,33-34H,10,17-32H2,1-4H3,(H2-,54,55,56,57,58,59,60,61,62)/p-2
• InChIKey: CLYUEDHTANEBIB-UHFFFAOYSA-L
• XLogP: 3.24
• TPSA: 287.68 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 29
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1050.19
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

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,6E)-7-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-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,6E)-7-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-(2-methoxyethyl)-3-methylindole-5-sulfonate (CID 140616244) is (2E)-1-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethyl]-2-[(2E,4E,6E)-7-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-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,6E)-7-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-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,6E)-7-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-(2-methoxyethyl)-3-methylindole-5-sulfonate is COCCOCCOCC[N+]1=C(/C=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,6E)-7-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-(2-methoxyethyl)-3-methylindole-5-sulfonate?

The InChIKey is CLYUEDHTANEBIB-UHFFFAOYSA-L. The full InChI is InChI=1S/C47H61N3O18S3/c1-46(20-10-32-69(54,55)56)37-33-35(70(57,58)59)13-15-39(37)48(23-27-66-30-31-67-29-28-64-4)41(46)11-8-6-5-7-9-12-42-47(2,21-25-63-3)38-34-36(71(60,61)62)14-16-40(38)49(42)22-26-65-24-19-45(53)68-50-43(51)17-18-44(50)52/h5-9,11-16,33-34H,10,17-32H2,1-4H3,(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,6E)-7-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-(2-methoxyethyl)-3-methylindole-5-sulfonate?

(2E)-1-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethyl]-2-[(2E,4E,6E)-7-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-(2-methoxyethyl)-3-methylindole-5-sulfonate has a molecular weight of 1050.19 g/mol, XLogP of 3.24, 29 rotatable bonds, 0 hydrogen bond donors, and 19 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,6E)-7-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-(2-methoxyethyl)-3-methylindole-5-sulfonate is sourced from PubChem (CID 140616244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).