(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-(2-methoxyethyl)-3-methylindole-5-sulfonic acid

C39H50N3O12S2+ — CID 90396077

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-(2-methoxyethyl)-3-methylindole-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-(2-methoxyethyl)-3-methylindole-5-sulfonic acid (PubChem CID 90396077) has the molecular formula C39H50N3O12S2+ and a molecular weight of 816.97 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-(2-methoxyethyl)-3-methylindole-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-(2-methoxyethyl)-3-methylindole-5-sulfonic acid
• PubChem CID: 90396077
• Molecular Formula: C39H50N3O12S2+
• Molecular Weight: 816.97 g/mol
• Exact Mass: 816.28
• 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-(2-methoxyethyl)-3-methylindole-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)(CCOC)c2cc(S(=O)(=O)O)ccc21
• InChI: InChI=1S/C39H49N3O12S2/c1-6-40-31-16-14-27(55(46,47)48)25-29(31)38(2,20-23-52-4)33(40)11-10-12-34-39(3,21-24-53-5)30-26-28(56(49,50)51)15-17-32(30)41(34)22-9-7-8-13-37(45)54-42-35(43)18-19-36(42)44/h10-12,14-17,25-26H,6-9,13,18-24H2,1-5H3,(H-,46,47,48,49,50,51)/p+1
• InChIKey: XPCGCYRMBDHXTK-UHFFFAOYSA-O
• XLogP: 5.01
• TPSA: 197.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	816.97
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-(2-methoxyethyl)-3-methylindole-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-(2-methoxyethyl)-3-methylindole-5-sulfonic acid (CID 90396077) 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-(2-methoxyethyl)-3-methylindole-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-(2-methoxyethyl)-3-methylindole-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-(2-methoxyethyl)-3-methylindole-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)(CCOC)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-(2-methoxyethyl)-3-methylindole-5-sulfonic acid?

The InChIKey is XPCGCYRMBDHXTK-UHFFFAOYSA-O. The full InChI is InChI=1S/C39H49N3O12S2/c1-6-40-31-16-14-27(55(46,47)48)25-29(31)38(2,20-23-52-4)33(40)11-10-12-34-39(3,21-24-53-5)30-26-28(56(49,50)51)15-17-32(30)41(34)22-9-7-8-13-37(45)54-42-35(43)18-19-36(42)44/h10-12,14-17,25-26H,6-9,13,18-24H2,1-5H3,(H-,46,47,48,49,50,51)/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-(2-methoxyethyl)-3-methylindole-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-(2-methoxyethyl)-3-methylindole-5-sulfonic acid has a molecular weight of 816.97 g/mol, XLogP of 5.01, 18 rotatable bonds, 2 hydrogen bond donors, and 11 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-(2-methoxyethyl)-3-methylindole-5-sulfonic acid is sourced from PubChem (CID 90396077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).