(2E)-2-[(2E,4E,6E)-7-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-1-ethyl-3-(2-methoxyethyl)-3-methylindole-5-sulfonic acid

C43H54N3O12S2+ — CID 90396122

About (2E)-2-[(2E,4E,6E)-7-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-1-ethyl-3-(2-methoxyethyl)-3-methylindole-5-sulfonic acid

(2E)-2-[(2E,4E,6E)-7-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-1-ethyl-3-(2-methoxyethyl)-3-methylindole-5-sulfonic acid (PubChem CID 90396122) has the molecular formula C43H54N3O12S2+ and a molecular weight of 869.05 g/mol. Its IUPAC name is (2E)-2-[(2E,4E,6E)-7-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-1-ethyl-3-(2-methoxyethyl)-3-methylindole-5-sulfonic acid.

Molecular Properties

• Compound Name: (2E)-2-[(2E,4E,6E)-7-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-1-ethyl-3-(2-methoxyethyl)-3-methylindole-5-sulfonic acid
• PubChem CID: 90396122
• Molecular Formula: C43H54N3O12S2+
• Molecular Weight: 869.05 g/mol
• Exact Mass: 868.31
• IUPAC Name: (2E)-2-[(2E,4E,6E)-7-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-1-ethyl-3-(2-methoxyethyl)-3-methylindole-5-sulfonic acid
• SMILES: CCN1/C(=C/C=C/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/C43H53N3O12S2/c1-6-44-35-20-18-31(59(50,51)52)29-33(35)42(2,24-27-56-4)37(44)15-11-8-7-9-12-16-38-43(3,25-28-57-5)34-30-32(60(53,54)55)19-21-36(34)45(38)26-14-10-13-17-41(49)58-46-39(47)22-23-40(46)48/h7-9,11-12,15-16,18-21,29-30H,6,10,13-14,17,22-28H2,1-5H3,(H-,50,51,52,53,54,55)/p+1
• InChIKey: MWILCKFNIBVIPR-UHFFFAOYSA-O
• XLogP: 6.13
• TPSA: 197.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	869.05
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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 (2E)-2-[(2E,4E,6E)-7-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-1-ethyl-3-(2-methoxyethyl)-3-methylindole-5-sulfonic acid?

The IUPAC name of (2E)-2-[(2E,4E,6E)-7-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-1-ethyl-3-(2-methoxyethyl)-3-methylindole-5-sulfonic acid (CID 90396122) is (2E)-2-[(2E,4E,6E)-7-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-1-ethyl-3-(2-methoxyethyl)-3-methylindole-5-sulfonic acid.

What is the SMILES notation for (2E)-2-[(2E,4E,6E)-7-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-1-ethyl-3-(2-methoxyethyl)-3-methylindole-5-sulfonic acid?

The canonical SMILES for (2E)-2-[(2E,4E,6E)-7-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-1-ethyl-3-(2-methoxyethyl)-3-methylindole-5-sulfonic acid is CCN1/C(=C/C=C/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-[(2E,4E,6E)-7-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-1-ethyl-3-(2-methoxyethyl)-3-methylindole-5-sulfonic acid?

The InChIKey is MWILCKFNIBVIPR-UHFFFAOYSA-O. The full InChI is InChI=1S/C43H53N3O12S2/c1-6-44-35-20-18-31(59(50,51)52)29-33(35)42(2,24-27-56-4)37(44)15-11-8-7-9-12-16-38-43(3,25-28-57-5)34-30-32(60(53,54)55)19-21-36(34)45(38)26-14-10-13-17-41(49)58-46-39(47)22-23-40(46)48/h7-9,11-12,15-16,18-21,29-30H,6,10,13-14,17,22-28H2,1-5H3,(H-,50,51,52,53,54,55)/p+1.

What are the key properties of (2E)-2-[(2E,4E,6E)-7-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-1-ethyl-3-(2-methoxyethyl)-3-methylindole-5-sulfonic acid?

(2E)-2-[(2E,4E,6E)-7-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-1-ethyl-3-(2-methoxyethyl)-3-methylindole-5-sulfonic acid has a molecular weight of 869.05 g/mol, XLogP of 6.13, 20 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(2E,4E,6E)-7-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-1-ethyl-3-(2-methoxyethyl)-3-methylindole-5-sulfonic acid is sourced from PubChem (CID 90396122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).