3-[(3E)-3-[(E)-3-[7-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethylpyrrolo[2,3-b]pyridin-7-ium-2-yl]prop-2-enylidene]-4-methyl-1,2-oxazol-2-yl]propane-1-sulfonic acid

C29H37N4O8S+ — CID 58680305

About 3-[(3E)-3-[(E)-3-[7-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethylpyrrolo[2,3-b]pyridin-7-ium-2-yl]prop-2-enylidene]-4-methyl-1,2-oxazol-2-yl]propane-1-sulfonic acid

3-[(3E)-3-[(E)-3-[7-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethylpyrrolo[2,3-b]pyridin-7-ium-2-yl]prop-2-enylidene]-4-methyl-1,2-oxazol-2-yl]propane-1-sulfonic acid (PubChem CID 58680305) has the molecular formula C29H37N4O8S+ and a molecular weight of 601.70 g/mol. Its IUPAC name is 3-[(3E)-3-[(E)-3-[7-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethylpyrrolo[2,3-b]pyridin-7-ium-2-yl]prop-2-enylidene]-4-methyl-1,2-oxazol-2-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[(3E)-3-[(E)-3-[7-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethylpyrrolo[2,3-b]pyridin-7-ium-2-yl]prop-2-enylidene]-4-methyl-1,2-oxazol-2-yl]propane-1-sulfonic acid
• PubChem CID: 58680305
• Molecular Formula: C29H37N4O8S+
• Molecular Weight: 601.70 g/mol
• Exact Mass: 601.23
• IUPAC Name: 3-[(3E)-3-[(E)-3-[7-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethylpyrrolo[2,3-b]pyridin-7-ium-2-yl]prop-2-enylidene]-4-methyl-1,2-oxazol-2-yl]propane-1-sulfonic acid
• SMILES: CC1=CON(CCCS(=O)(=O)O)/C1=C/C=C/C1=Nc2c(ccc[n+]2CCCCCC(=O)ON2C(=O)CCC2=O)C1(C)C
• InChI: InChI=1S/C29H36N4O8S/c1-21-20-40-32(18-9-19-42(37,38)39)23(21)11-7-12-24-29(2,3)22-10-8-17-31(28(22)30-24)16-6-4-5-13-27(36)41-33-25(34)14-15-26(33)35/h7-8,10-12,17,20H,4-6,9,13-16,18-19H2,1-3H3/p+1
• InChIKey: KDFJIHGXOXDHSA-UHFFFAOYSA-O
• XLogP: 3.37
• TPSA: 146.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.70
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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 3-[(3E)-3-[(E)-3-[7-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethylpyrrolo[2,3-b]pyridin-7-ium-2-yl]prop-2-enylidene]-4-methyl-1,2-oxazol-2-yl]propane-1-sulfonic acid?

The IUPAC name of 3-[(3E)-3-[(E)-3-[7-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethylpyrrolo[2,3-b]pyridin-7-ium-2-yl]prop-2-enylidene]-4-methyl-1,2-oxazol-2-yl]propane-1-sulfonic acid (CID 58680305) is 3-[(3E)-3-[(E)-3-[7-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethylpyrrolo[2,3-b]pyridin-7-ium-2-yl]prop-2-enylidene]-4-methyl-1,2-oxazol-2-yl]propane-1-sulfonic acid.

What is the SMILES notation for 3-[(3E)-3-[(E)-3-[7-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethylpyrrolo[2,3-b]pyridin-7-ium-2-yl]prop-2-enylidene]-4-methyl-1,2-oxazol-2-yl]propane-1-sulfonic acid?

The canonical SMILES for 3-[(3E)-3-[(E)-3-[7-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethylpyrrolo[2,3-b]pyridin-7-ium-2-yl]prop-2-enylidene]-4-methyl-1,2-oxazol-2-yl]propane-1-sulfonic acid is CC1=CON(CCCS(=O)(=O)O)/C1=C/C=C/C1=Nc2c(ccc[n+]2CCCCCC(=O)ON2C(=O)CCC2=O)C1(C)C.

What is the InChIKey of 3-[(3E)-3-[(E)-3-[7-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethylpyrrolo[2,3-b]pyridin-7-ium-2-yl]prop-2-enylidene]-4-methyl-1,2-oxazol-2-yl]propane-1-sulfonic acid?

The InChIKey is KDFJIHGXOXDHSA-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H36N4O8S/c1-21-20-40-32(18-9-19-42(37,38)39)23(21)11-7-12-24-29(2,3)22-10-8-17-31(28(22)30-24)16-6-4-5-13-27(36)41-33-25(34)14-15-26(33)35/h7-8,10-12,17,20H,4-6,9,13-16,18-19H2,1-3H3/p+1.

What are the key properties of 3-[(3E)-3-[(E)-3-[7-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethylpyrrolo[2,3-b]pyridin-7-ium-2-yl]prop-2-enylidene]-4-methyl-1,2-oxazol-2-yl]propane-1-sulfonic acid?

3-[(3E)-3-[(E)-3-[7-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethylpyrrolo[2,3-b]pyridin-7-ium-2-yl]prop-2-enylidene]-4-methyl-1,2-oxazol-2-yl]propane-1-sulfonic acid has a molecular weight of 601.70 g/mol, XLogP of 3.37, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3E)-3-[(E)-3-[7-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethylpyrrolo[2,3-b]pyridin-7-ium-2-yl]prop-2-enylidene]-4-methyl-1,2-oxazol-2-yl]propane-1-sulfonic acid is sourced from PubChem (CID 58680305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).