2-[5-[1-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfoindol-1-ium-2-yl]-3-methylpenta-2,4-dienylidene]-1-ethyl-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid

C50H70N3O19S3+ — CID 158824705

About 2-[5-[1-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfoindol-1-ium-2-yl]-3-methylpenta-2,4-dienylidene]-1-ethyl-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid

2-[5-[1-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfoindol-1-ium-2-yl]-3-methylpenta-2,4-dienylidene]-1-ethyl-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid (PubChem CID 158824705) has the molecular formula C50H70N3O19S3+ and a molecular weight of 1113.31 g/mol. Its IUPAC name is 2-[5-[1-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfoindol-1-ium-2-yl]-3-methylpenta-2,4-dienylidene]-1-ethyl-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid.

Molecular Properties

• Compound Name: 2-[5-[1-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfoindol-1-ium-2-yl]-3-methylpenta-2,4-dienylidene]-1-ethyl-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid
• PubChem CID: 158824705
• Molecular Formula: C50H70N3O19S3+
• Molecular Weight: 1113.31 g/mol
• Exact Mass: 1112.38
• IUPAC Name: 2-[5-[1-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfoindol-1-ium-2-yl]-3-methylpenta-2,4-dienylidene]-1-ethyl-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid
• SMILES: CCN1C(=CC=C(C)C=CC2=[N+](CCCC(=O)ON3C(=O)CCC3=O)c3ccc(S(=O)(=O)O)cc3C2(C)CCOCCOCCOCCOCCOCCOC)C(C)(CCCS(=O)(=O)O)c2cc(S(=O)(=O)O)ccc21
• InChI: InChI=1S/C50H69N3O19S3/c1-6-51-42-14-12-38(74(60,61)62)35-40(42)49(3,20-8-34-73(57,58)59)44(51)16-10-37(2)11-17-45-50(4,21-23-67-26-27-69-30-31-71-33-32-70-29-28-68-25-24-66-5)41-36-39(75(63,64)65)13-15-43(41)52(45)22-7-9-48(56)72-53-46(54)18-19-47(53)55/h10-17,35-36H,6-9,18-34H2,1-5H3,(H2-,57,58,59,60,61,62,63,64,65)/p+1
• InChIKey: IWHUYKPJSSFYFD-UHFFFAOYSA-O
• XLogP: 4.90
• TPSA: 288.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 33
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1113.31
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

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-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfoindol-1-ium-2-yl]-3-methylpenta-2,4-dienylidene]-1-ethyl-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid?

The IUPAC name of 2-[5-[1-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfoindol-1-ium-2-yl]-3-methylpenta-2,4-dienylidene]-1-ethyl-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid (CID 158824705) is 2-[5-[1-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfoindol-1-ium-2-yl]-3-methylpenta-2,4-dienylidene]-1-ethyl-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid.

What is the SMILES notation for 2-[5-[1-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfoindol-1-ium-2-yl]-3-methylpenta-2,4-dienylidene]-1-ethyl-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid?

The canonical SMILES for 2-[5-[1-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfoindol-1-ium-2-yl]-3-methylpenta-2,4-dienylidene]-1-ethyl-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid is CCN1C(=CC=C(C)C=CC2=[N+](CCCC(=O)ON3C(=O)CCC3=O)c3ccc(S(=O)(=O)O)cc3C2(C)CCOCCOCCOCCOCCOCCOC)C(C)(CCCS(=O)(=O)O)c2cc(S(=O)(=O)O)ccc21.

What is the InChIKey of 2-[5-[1-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfoindol-1-ium-2-yl]-3-methylpenta-2,4-dienylidene]-1-ethyl-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid?

The InChIKey is IWHUYKPJSSFYFD-UHFFFAOYSA-O. The full InChI is InChI=1S/C50H69N3O19S3/c1-6-51-42-14-12-38(74(60,61)62)35-40(42)49(3,20-8-34-73(57,58)59)44(51)16-10-37(2)11-17-45-50(4,21-23-67-26-27-69-30-31-71-33-32-70-29-28-68-25-24-66-5)41-36-39(75(63,64)65)13-15-43(41)52(45)22-7-9-48(56)72-53-46(54)18-19-47(53)55/h10-17,35-36H,6-9,18-34H2,1-5H3,(H2-,57,58,59,60,61,62,63,64,65)/p+1.

What are the key properties of 2-[5-[1-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfoindol-1-ium-2-yl]-3-methylpenta-2,4-dienylidene]-1-ethyl-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid?

2-[5-[1-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfoindol-1-ium-2-yl]-3-methylpenta-2,4-dienylidene]-1-ethyl-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid has a molecular weight of 1113.31 g/mol, XLogP of 4.90, 33 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[1-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfoindol-1-ium-2-yl]-3-methylpenta-2,4-dienylidene]-1-ethyl-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid is sourced from PubChem (CID 158824705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).