3-[(2E)-2-[(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]-3,3-dimethylpyrrolo[2,3-b]pyridin-1-yl]propane-1-sulfonic acid

C34H42N5O7S+ — CID 23546748

About 3-[(2E)-2-[(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]-3,3-dimethylpyrrolo[2,3-b]pyridin-1-yl]propane-1-sulfonic acid

3-[(2E)-2-[(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]-3,3-dimethylpyrrolo[2,3-b]pyridin-1-yl]propane-1-sulfonic acid (PubChem CID 23546748) has the molecular formula C34H42N5O7S+ and a molecular weight of 664.80 g/mol. Its IUPAC name is 3-[(2E)-2-[(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]-3,3-dimethylpyrrolo[2,3-b]pyridin-1-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[(2E)-2-[(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]-3,3-dimethylpyrrolo[2,3-b]pyridin-1-yl]propane-1-sulfonic acid
• PubChem CID: 23546748
• Molecular Formula: C34H42N5O7S+
• Molecular Weight: 664.80 g/mol
• Exact Mass: 664.28
• IUPAC Name: 3-[(2E)-2-[(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]-3,3-dimethylpyrrolo[2,3-b]pyridin-1-yl]propane-1-sulfonic acid
• SMILES: CC1(C)C(/C=C/C=C2/N(CCCS(=O)(=O)O)c3ncccc3C2(C)C)=Nc2c1ccc[n+]2CCCCCC(=O)ON1C(=O)CCC1=O
• InChI: InChI=1S/C34H41N5O7S/c1-33(2)25-13-10-21-37(20-7-5-6-16-30(42)46-39-28(40)17-18-29(39)41)32(25)36-26(33)14-8-15-27-34(3,4)24-12-9-19-35-31(24)38(27)22-11-23-47(43,44)45/h8-10,12-15,19,21H,5-7,11,16-18,20,22-23H2,1-4H3/p+1
• InChIKey: GJFHCQVSCKLFQD-UHFFFAOYSA-O
• XLogP: 4.42
• TPSA: 150.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	664.80
LogP ≤ 5	4.42
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-[(2E)-2-[(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]-3,3-dimethylpyrrolo[2,3-b]pyridin-1-yl]propane-1-sulfonic acid?

The IUPAC name of 3-[(2E)-2-[(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]-3,3-dimethylpyrrolo[2,3-b]pyridin-1-yl]propane-1-sulfonic acid (CID 23546748) is 3-[(2E)-2-[(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]-3,3-dimethylpyrrolo[2,3-b]pyridin-1-yl]propane-1-sulfonic acid.

What is the SMILES notation for 3-[(2E)-2-[(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]-3,3-dimethylpyrrolo[2,3-b]pyridin-1-yl]propane-1-sulfonic acid?

The canonical SMILES for 3-[(2E)-2-[(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]-3,3-dimethylpyrrolo[2,3-b]pyridin-1-yl]propane-1-sulfonic acid is CC1(C)C(/C=C/C=C2/N(CCCS(=O)(=O)O)c3ncccc3C2(C)C)=Nc2c1ccc[n+]2CCCCCC(=O)ON1C(=O)CCC1=O.

What is the InChIKey of 3-[(2E)-2-[(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]-3,3-dimethylpyrrolo[2,3-b]pyridin-1-yl]propane-1-sulfonic acid?

The InChIKey is GJFHCQVSCKLFQD-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H41N5O7S/c1-33(2)25-13-10-21-37(20-7-5-6-16-30(42)46-39-28(40)17-18-29(39)41)32(25)36-26(33)14-8-15-27-34(3,4)24-12-9-19-35-31(24)38(27)22-11-23-47(43,44)45/h8-10,12-15,19,21H,5-7,11,16-18,20,22-23H2,1-4H3/p+1.

What are the key properties of 3-[(2E)-2-[(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]-3,3-dimethylpyrrolo[2,3-b]pyridin-1-yl]propane-1-sulfonic acid?

3-[(2E)-2-[(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]-3,3-dimethylpyrrolo[2,3-b]pyridin-1-yl]propane-1-sulfonic acid has a molecular weight of 664.80 g/mol, XLogP of 4.42, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2E)-2-[(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]-3,3-dimethylpyrrolo[2,3-b]pyridin-1-yl]propane-1-sulfonic acid is sourced from PubChem (CID 23546748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).