(2E)-2-[(E)-3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid

C39H50N3O14S3+ — CID 90396059

About (2E)-2-[(E)-3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid

(2E)-2-[(E)-3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid (PubChem CID 90396059) has the molecular formula C39H50N3O14S3+ and a molecular weight of 881.04 g/mol. Its IUPAC name is (2E)-2-[(E)-3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid.

Molecular Properties

• Compound Name: (2E)-2-[(E)-3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid
• PubChem CID: 90396059
• Molecular Formula: C39H50N3O14S3+
• Molecular Weight: 881.04 g/mol
• Exact Mass: 880.24
• IUPAC Name: (2E)-2-[(E)-3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid
• SMILES: CCN1/C(=C/C=C/C2=[N+](CCCCCC(=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/C39H49N3O14S3/c1-5-40-31-16-14-27(58(49,50)51)25-29(31)38(2,20-10-24-57(46,47)48)33(40)11-9-12-34-39(3,21-23-55-4)30-26-28(59(52,53)54)15-17-32(30)41(34)22-8-6-7-13-37(45)56-42-35(43)18-19-36(42)44/h9,11-12,14-17,25-26H,5-8,10,13,18-24H2,1-4H3,(H2-,46,47,48,49,50,51,52,53,54)/p+1
• InChIKey: JSZWVLDCJHVURK-UHFFFAOYSA-O
• XLogP: 4.65
• TPSA: 242.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	881.04
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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)-2-[(E)-3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid?

The IUPAC name of (2E)-2-[(E)-3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid (CID 90396059) is (2E)-2-[(E)-3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid.

What is the SMILES notation for (2E)-2-[(E)-3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid?

The canonical SMILES for (2E)-2-[(E)-3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid is CCN1/C(=C/C=C/C2=[N+](CCCCCC(=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)-2-[(E)-3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid?

The InChIKey is JSZWVLDCJHVURK-UHFFFAOYSA-O. The full InChI is InChI=1S/C39H49N3O14S3/c1-5-40-31-16-14-27(58(49,50)51)25-29(31)38(2,20-10-24-57(46,47)48)33(40)11-9-12-34-39(3,21-23-55-4)30-26-28(59(52,53)54)15-17-32(30)41(34)22-8-6-7-13-37(45)56-42-35(43)18-19-36(42)44/h9,11-12,14-17,25-26H,5-8,10,13,18-24H2,1-4H3,(H2-,46,47,48,49,50,51,52,53,54)/p+1.

What are the key properties of (2E)-2-[(E)-3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid?

(2E)-2-[(E)-3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid has a molecular weight of 881.04 g/mol, XLogP of 4.65, 19 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(E)-3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid is sourced from PubChem (CID 90396059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).