3-[(5E)-5-[(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]-3-methyl-4-phenyl-1,2,4-triazol-1-yl]propane-1-sulfonic acid

C34H41N6O7S+ — CID 58680315

About 3-[(5E)-5-[(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]-3-methyl-4-phenyl-1,2,4-triazol-1-yl]propane-1-sulfonic acid

3-[(5E)-5-[(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]-3-methyl-4-phenyl-1,2,4-triazol-1-yl]propane-1-sulfonic acid (PubChem CID 58680315) has the molecular formula C34H41N6O7S+ and a molecular weight of 677.80 g/mol. Its IUPAC name is 3-[(5E)-5-[(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]-3-methyl-4-phenyl-1,2,4-triazol-1-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[(5E)-5-[(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]-3-methyl-4-phenyl-1,2,4-triazol-1-yl]propane-1-sulfonic acid
• PubChem CID: 58680315
• Molecular Formula: C34H41N6O7S+
• Molecular Weight: 677.80 g/mol
• Exact Mass: 677.28
• IUPAC Name: 3-[(5E)-5-[(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]-3-methyl-4-phenyl-1,2,4-triazol-1-yl]propane-1-sulfonic acid
• SMILES: CC1=NN(CCCS(=O)(=O)O)/C(=C/C=C/C2=Nc3c(ccc[n+]3CCCCCC(=O)ON3C(=O)CCC3=O)C2(C)C)N1c1ccccc1
• InChI: InChI=1S/C34H40N6O7S/c1-25-36-38(23-12-24-48(44,45)46)29(39(25)26-13-6-4-7-14-26)17-10-16-28-34(2,3)27-15-11-22-37(33(27)35-28)21-9-5-8-18-32(43)47-40-30(41)19-20-31(40)42/h4,6-7,10-11,13-17,22H,5,8-9,12,18-21,23-24H2,1-3H3/p+1
• InChIKey: IPVJAHYBVPSRTN-UHFFFAOYSA-O
• XLogP: 4.34
• TPSA: 153.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	677.80
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-[(5E)-5-[(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]-3-methyl-4-phenyl-1,2,4-triazol-1-yl]propane-1-sulfonic acid?

The IUPAC name of 3-[(5E)-5-[(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]-3-methyl-4-phenyl-1,2,4-triazol-1-yl]propane-1-sulfonic acid (CID 58680315) is 3-[(5E)-5-[(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]-3-methyl-4-phenyl-1,2,4-triazol-1-yl]propane-1-sulfonic acid.

What is the SMILES notation for 3-[(5E)-5-[(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]-3-methyl-4-phenyl-1,2,4-triazol-1-yl]propane-1-sulfonic acid?

The canonical SMILES for 3-[(5E)-5-[(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]-3-methyl-4-phenyl-1,2,4-triazol-1-yl]propane-1-sulfonic acid is CC1=NN(CCCS(=O)(=O)O)/C(=C/C=C/C2=Nc3c(ccc[n+]3CCCCCC(=O)ON3C(=O)CCC3=O)C2(C)C)N1c1ccccc1.

What is the InChIKey of 3-[(5E)-5-[(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]-3-methyl-4-phenyl-1,2,4-triazol-1-yl]propane-1-sulfonic acid?

The InChIKey is IPVJAHYBVPSRTN-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H40N6O7S/c1-25-36-38(23-12-24-48(44,45)46)29(39(25)26-13-6-4-7-14-26)17-10-16-28-34(2,3)27-15-11-22-37(33(27)35-28)21-9-5-8-18-32(43)47-40-30(41)19-20-31(40)42/h4,6-7,10-11,13-17,22H,5,8-9,12,18-21,23-24H2,1-3H3/p+1.

What are the key properties of 3-[(5E)-5-[(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]-3-methyl-4-phenyl-1,2,4-triazol-1-yl]propane-1-sulfonic acid?

3-[(5E)-5-[(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]-3-methyl-4-phenyl-1,2,4-triazol-1-yl]propane-1-sulfonic acid has a molecular weight of 677.80 g/mol, XLogP of 4.34, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5E)-5-[(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]-3-methyl-4-phenyl-1,2,4-triazol-1-yl]propane-1-sulfonic acid is sourced from PubChem (CID 58680315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).