3-[(2Z)-2-[(2E,4E)-5-[7-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethylpyrrolo[2,3-b]pyridin-7-ium-2-yl]penta-2,4-dienylidene]-5-methyl-1,3,4-oxadiazol-3-yl]propane-1-sulfonate

C30H37N5O8S — CID 58680284

About 3-[(2Z)-2-[(2E,4E)-5-[7-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethylpyrrolo[2,3-b]pyridin-7-ium-2-yl]penta-2,4-dienylidene]-5-methyl-1,3,4-oxadiazol-3-yl]propane-1-sulfonate

3-[(2Z)-2-[(2E,4E)-5-[7-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethylpyrrolo[2,3-b]pyridin-7-ium-2-yl]penta-2,4-dienylidene]-5-methyl-1,3,4-oxadiazol-3-yl]propane-1-sulfonate (PubChem CID 58680284) has the molecular formula C30H37N5O8S and a molecular weight of 627.72 g/mol. Its IUPAC name is 3-[(2Z)-2-[(2E,4E)-5-[7-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethylpyrrolo[2,3-b]pyridin-7-ium-2-yl]penta-2,4-dienylidene]-5-methyl-1,3,4-oxadiazol-3-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[(2Z)-2-[(2E,4E)-5-[7-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethylpyrrolo[2,3-b]pyridin-7-ium-2-yl]penta-2,4-dienylidene]-5-methyl-1,3,4-oxadiazol-3-yl]propane-1-sulfonate
• PubChem CID: 58680284
• Molecular Formula: C30H37N5O8S
• Molecular Weight: 627.72 g/mol
• Exact Mass: 627.24
• IUPAC Name: 3-[(2Z)-2-[(2E,4E)-5-[7-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethylpyrrolo[2,3-b]pyridin-7-ium-2-yl]penta-2,4-dienylidene]-5-methyl-1,3,4-oxadiazol-3-yl]propane-1-sulfonate
• SMILES: CC1=NN(CCCS(=O)(=O)[O-])/C(=C/C=C/C=C/C2=Nc3c(ccc[n+]3CCCCCC(=O)ON3C(=O)CCC3=O)C2(C)C)O1
• InChI: InChI=1S/C30H37N5O8S/c1-22-32-34(20-11-21-44(39,40)41)27(42-22)14-7-4-6-13-24-30(2,3)23-12-10-19-33(29(23)31-24)18-9-5-8-15-28(38)43-35-25(36)16-17-26(35)37/h4,6-7,10,12-14,19H,5,8-9,11,15-18,20-21H2,1-3H3
• InChIKey: NKVTWKUMEFUGSE-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 161.95 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.72
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	0
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 3-[(2Z)-2-[(2E,4E)-5-[7-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethylpyrrolo[2,3-b]pyridin-7-ium-2-yl]penta-2,4-dienylidene]-5-methyl-1,3,4-oxadiazol-3-yl]propane-1-sulfonate?

The IUPAC name of 3-[(2Z)-2-[(2E,4E)-5-[7-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethylpyrrolo[2,3-b]pyridin-7-ium-2-yl]penta-2,4-dienylidene]-5-methyl-1,3,4-oxadiazol-3-yl]propane-1-sulfonate (CID 58680284) is 3-[(2Z)-2-[(2E,4E)-5-[7-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethylpyrrolo[2,3-b]pyridin-7-ium-2-yl]penta-2,4-dienylidene]-5-methyl-1,3,4-oxadiazol-3-yl]propane-1-sulfonate.

What is the SMILES notation for 3-[(2Z)-2-[(2E,4E)-5-[7-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethylpyrrolo[2,3-b]pyridin-7-ium-2-yl]penta-2,4-dienylidene]-5-methyl-1,3,4-oxadiazol-3-yl]propane-1-sulfonate?

The canonical SMILES for 3-[(2Z)-2-[(2E,4E)-5-[7-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethylpyrrolo[2,3-b]pyridin-7-ium-2-yl]penta-2,4-dienylidene]-5-methyl-1,3,4-oxadiazol-3-yl]propane-1-sulfonate is CC1=NN(CCCS(=O)(=O)[O-])/C(=C/C=C/C=C/C2=Nc3c(ccc[n+]3CCCCCC(=O)ON3C(=O)CCC3=O)C2(C)C)O1.

What is the InChIKey of 3-[(2Z)-2-[(2E,4E)-5-[7-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethylpyrrolo[2,3-b]pyridin-7-ium-2-yl]penta-2,4-dienylidene]-5-methyl-1,3,4-oxadiazol-3-yl]propane-1-sulfonate?

The InChIKey is NKVTWKUMEFUGSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5O8S/c1-22-32-34(20-11-21-44(39,40)41)27(42-22)14-7-4-6-13-24-30(2,3)23-12-10-19-33(29(23)31-24)18-9-5-8-15-28(38)43-35-25(36)16-17-26(35)37/h4,6-7,10,12-14,19H,5,8-9,11,15-18,20-21H2,1-3H3.

What are the key properties of 3-[(2Z)-2-[(2E,4E)-5-[7-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethylpyrrolo[2,3-b]pyridin-7-ium-2-yl]penta-2,4-dienylidene]-5-methyl-1,3,4-oxadiazol-3-yl]propane-1-sulfonate?

3-[(2Z)-2-[(2E,4E)-5-[7-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethylpyrrolo[2,3-b]pyridin-7-ium-2-yl]penta-2,4-dienylidene]-5-methyl-1,3,4-oxadiazol-3-yl]propane-1-sulfonate has a molecular weight of 627.72 g/mol, XLogP of 3.06, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2Z)-2-[(2E,4E)-5-[7-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethylpyrrolo[2,3-b]pyridin-7-ium-2-yl]penta-2,4-dienylidene]-5-methyl-1,3,4-oxadiazol-3-yl]propane-1-sulfonate is sourced from PubChem (CID 58680284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).