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

C47H60N3O21S4-3 — CID 159326994

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

2-[5-[1-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-1-(2-methoxyethyl)-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate (PubChem CID 159326994) has the molecular formula C47H60N3O21S4-3 and a molecular weight of 1131.26 g/mol. Its IUPAC name is 2-[5-[1-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-1-(2-methoxyethyl)-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate.

Molecular Properties

• Compound Name: 2-[5-[1-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-1-(2-methoxyethyl)-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate
• PubChem CID: 159326994
• Molecular Formula: C47H60N3O21S4-3
• Molecular Weight: 1131.26 g/mol
• Exact Mass: 1130.26
• IUPAC Name: 2-[5-[1-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-1-(2-methoxyethyl)-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate
• SMILES: COCCN1C(=CC=CC=CC2=[N+](CCOCCOCCOCCOCCC(=O)ON3C(=O)CCC3=O)c3ccc(S(=O)(=O)[O-])cc3C2(C)CCCS(=O)(=O)[O-])C(C)(CCCS(=O)(=O)[O-])c2cc(S(=O)(=O)[O-])ccc21
• InChI: InChI=1S/C47H63N3O21S4/c1-46(18-7-31-72(54,55)56)37-33-35(74(60,61)62)11-13-39(37)48(20-23-66-3)41(46)9-5-4-6-10-42-47(2,19-8-32-73(57,58)59)38-34-36(75(63,64)65)12-14-40(38)49(42)21-24-68-26-28-70-30-29-69-27-25-67-22-17-45(53)71-50-43(51)15-16-44(50)52/h4-6,9-14,33-34H,7-8,15-32H2,1-3H3,(H3-,54,55,56,57,58,59,60,61,62,63,64,65)/p-3
• InChIKey: SRHJEHLWIHVPNH-UHFFFAOYSA-K
• XLogP: 1.99
• TPSA: 344.88 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 32
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1131.26
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

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

The IUPAC name of 2-[5-[1-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-1-(2-methoxyethyl)-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate (CID 159326994) is 2-[5-[1-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-1-(2-methoxyethyl)-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate.

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

The canonical SMILES for 2-[5-[1-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-1-(2-methoxyethyl)-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate is COCCN1C(=CC=CC=CC2=[N+](CCOCCOCCOCCOCCC(=O)ON3C(=O)CCC3=O)c3ccc(S(=O)(=O)[O-])cc3C2(C)CCCS(=O)(=O)[O-])C(C)(CCCS(=O)(=O)[O-])c2cc(S(=O)(=O)[O-])ccc21.

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

The InChIKey is SRHJEHLWIHVPNH-UHFFFAOYSA-K. The full InChI is InChI=1S/C47H63N3O21S4/c1-46(18-7-31-72(54,55)56)37-33-35(74(60,61)62)11-13-39(37)48(20-23-66-3)41(46)9-5-4-6-10-42-47(2,19-8-32-73(57,58)59)38-34-36(75(63,64)65)12-14-40(38)49(42)21-24-68-26-28-70-30-29-69-27-25-67-22-17-45(53)71-50-43(51)15-16-44(50)52/h4-6,9-14,33-34H,7-8,15-32H2,1-3H3,(H3-,54,55,56,57,58,59,60,61,62,63,64,65)/p-3.

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

2-[5-[1-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-1-(2-methoxyethyl)-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate has a molecular weight of 1131.26 g/mol, XLogP of 1.99, 32 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[1-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-1-(2-methoxyethyl)-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate is sourced from PubChem (CID 159326994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).