1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[3-(1-ethyl-5-methoxycarbonylpyridin-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole-5-sulfonic acid

C32H38N3O9S+ — CID 73175578

About 1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[3-(1-ethyl-5-methoxycarbonylpyridin-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole-5-sulfonic acid

1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[3-(1-ethyl-5-methoxycarbonylpyridin-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole-5-sulfonic acid (PubChem CID 73175578) has the molecular formula C32H38N3O9S+ and a molecular weight of 640.74 g/mol. Its IUPAC name is 1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[3-(1-ethyl-5-methoxycarbonylpyridin-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole-5-sulfonic acid.

Molecular Properties

• Compound Name: 1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[3-(1-ethyl-5-methoxycarbonylpyridin-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole-5-sulfonic acid
• PubChem CID: 73175578
• Molecular Formula: C32H38N3O9S+
• Molecular Weight: 640.74 g/mol
• Exact Mass: 640.23
• IUPAC Name: 1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[3-(1-ethyl-5-methoxycarbonylpyridin-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole-5-sulfonic acid
• SMILES: CC[n+]1cc(C(=O)OC)ccc1C=CC=C1N(CCCCCC(=O)ON2C(=O)CCC2=O)c2ccc(S(=O)(=O)O)cc2C1(C)C
• InChI: InChI=1S/C32H37N3O9S/c1-5-33-21-22(31(39)43-4)13-14-23(33)10-9-11-27-32(2,3)25-20-24(45(40,41)42)15-16-26(25)34(27)19-8-6-7-12-30(38)44-35-28(36)17-18-29(35)37/h9-11,13-16,20-21H,5-8,12,17-19H2,1-4H3/p+1
• InChIKey: XUKDYQDDNNYPLU-UHFFFAOYSA-O
• XLogP: 3.89
• TPSA: 151.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.74
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[3-(1-ethyl-5-methoxycarbonylpyridin-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole-5-sulfonic acid?

The IUPAC name of 1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[3-(1-ethyl-5-methoxycarbonylpyridin-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole-5-sulfonic acid (CID 73175578) is 1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[3-(1-ethyl-5-methoxycarbonylpyridin-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole-5-sulfonic acid.

What is the SMILES notation for 1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[3-(1-ethyl-5-methoxycarbonylpyridin-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole-5-sulfonic acid?

The canonical SMILES for 1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[3-(1-ethyl-5-methoxycarbonylpyridin-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole-5-sulfonic acid is CC[n+]1cc(C(=O)OC)ccc1C=CC=C1N(CCCCCC(=O)ON2C(=O)CCC2=O)c2ccc(S(=O)(=O)O)cc2C1(C)C.

What is the InChIKey of 1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[3-(1-ethyl-5-methoxycarbonylpyridin-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole-5-sulfonic acid?

The InChIKey is XUKDYQDDNNYPLU-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H37N3O9S/c1-5-33-21-22(31(39)43-4)13-14-23(33)10-9-11-27-32(2,3)25-20-24(45(40,41)42)15-16-26(25)34(27)19-8-6-7-12-30(38)44-35-28(36)17-18-29(35)37/h9-11,13-16,20-21H,5-8,12,17-19H2,1-4H3/p+1.

What are the key properties of 1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[3-(1-ethyl-5-methoxycarbonylpyridin-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole-5-sulfonic acid?

1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[3-(1-ethyl-5-methoxycarbonylpyridin-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole-5-sulfonic acid has a molecular weight of 640.74 g/mol, XLogP of 3.89, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[3-(1-ethyl-5-methoxycarbonylpyridin-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole-5-sulfonic acid is sourced from PubChem (CID 73175578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).