2-[3-[1-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-1-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid

C49H70N3O23S4+ — CID 158197974

About 2-[3-[1-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-1-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid

2-[3-[1-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-1-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid (PubChem CID 158197974) has the molecular formula C49H70N3O23S4+ and a molecular weight of 1197.36 g/mol. Its IUPAC name is 2-[3-[1-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-1-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid.

Molecular Properties

• Compound Name: 2-[3-[1-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-1-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid
• PubChem CID: 158197974
• Molecular Formula: C49H70N3O23S4+
• Molecular Weight: 1197.36 g/mol
• Exact Mass: 1196.33
• IUPAC Name: 2-[3-[1-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-1-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid
• SMILES: COCCOCCOCCOCCOCCOCCN1C(=CC=CC2=[N+](CCOCCC(=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/C49H69N3O23S4/c1-48(16-5-33-76(56,57)58)39-35-37(78(62,63)64)9-11-41(39)50(18-21-69-20-15-47(55)75-52-45(53)13-14-46(52)54)43(48)7-4-8-44-49(2,17-6-34-77(59,60)61)40-36-38(79(65,66)67)10-12-42(40)51(44)19-22-70-25-26-72-29-30-74-32-31-73-28-27-71-24-23-68-3/h4,7-12,35-36H,5-6,13-34H2,1-3H3,(H3-,56,57,58,59,60,61,62,63,64,65,66,67)/p+1
• InChIKey: PVOYLTRTLFHVAQ-UHFFFAOYSA-O
• XLogP: 2.83
• TPSA: 352.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 37
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1197.36
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

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 2-[3-[1-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-1-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid?

The IUPAC name of 2-[3-[1-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-1-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid (CID 158197974) is 2-[3-[1-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-1-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid.

What is the SMILES notation for 2-[3-[1-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-1-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid?

The canonical SMILES for 2-[3-[1-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-1-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid is COCCOCCOCCOCCOCCOCCN1C(=CC=CC2=[N+](CCOCCC(=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-[3-[1-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-1-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid?

The InChIKey is PVOYLTRTLFHVAQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C49H69N3O23S4/c1-48(16-5-33-76(56,57)58)39-35-37(78(62,63)64)9-11-41(39)50(18-21-69-20-15-47(55)75-52-45(53)13-14-46(52)54)43(48)7-4-8-44-49(2,17-6-34-77(59,60)61)40-36-38(79(65,66)67)10-12-42(40)51(44)19-22-70-25-26-72-29-30-74-32-31-73-28-27-71-24-23-68-3/h4,7-12,35-36H,5-6,13-34H2,1-3H3,(H3-,56,57,58,59,60,61,62,63,64,65,66,67)/p+1.

What are the key properties of 2-[3-[1-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-1-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid?

2-[3-[1-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-1-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid has a molecular weight of 1197.36 g/mol, XLogP of 2.83, 37 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[1-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-1-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid is sourced from PubChem (CID 158197974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).