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

C35H43N6O10S2+ — CID 23546776

About 3-[(2E)-2-[(E)-3-[7-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-(trioxidanylsulfanylmethylideneamino)pyrrolo[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-dimethyl-5-(trioxidanylsulfanylmethylideneamino)pyrrolo[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 23546776) has the molecular formula C35H43N6O10S2+ and a molecular weight of 771.89 g/mol. Its IUPAC name is 3-[(2E)-2-[(E)-3-[7-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-(trioxidanylsulfanylmethylideneamino)pyrrolo[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-dimethyl-5-(trioxidanylsulfanylmethylideneamino)pyrrolo[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: 23546776
• Molecular Formula: C35H43N6O10S2+
• Molecular Weight: 771.89 g/mol
• Exact Mass: 771.25
• IUPAC Name: 3-[(2E)-2-[(E)-3-[7-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-(trioxidanylsulfanylmethylideneamino)pyrrolo[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)=Nc2c1cc(/N=C/SOOO)c[n+]2CCCCCC(=O)ON1C(=O)CCC1=O
• InChI: InChI=1S/C35H42N6O10S2/c1-34(2)26-21-24(37-23-52-51-50-45)22-39(18-7-5-6-14-31(44)49-41-29(42)15-16-30(41)43)33(26)38-27(34)12-8-13-28-35(3,4)25-11-9-17-36-32(25)40(28)19-10-20-53(46,47)48/h8-9,11-13,17,21-23H,5-7,10,14-16,18-20H2,1-4H3,(H-,45,46,47,48)/p+1/b37-23+
• InChIKey: LTYGHTZKMVOIAW-GUBAARJWSA-O
• XLogP: 5.15
• TPSA: 201.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	771.89
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', '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-dimethyl-5-(trioxidanylsulfanylmethylideneamino)pyrrolo[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-dimethyl-5-(trioxidanylsulfanylmethylideneamino)pyrrolo[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 23546776) is 3-[(2E)-2-[(E)-3-[7-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-(trioxidanylsulfanylmethylideneamino)pyrrolo[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-dimethyl-5-(trioxidanylsulfanylmethylideneamino)pyrrolo[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-dimethyl-5-(trioxidanylsulfanylmethylideneamino)pyrrolo[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)=Nc2c1cc(/N=C/SOOO)c[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-dimethyl-5-(trioxidanylsulfanylmethylideneamino)pyrrolo[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 LTYGHTZKMVOIAW-GUBAARJWSA-O. The full InChI is InChI=1S/C35H42N6O10S2/c1-34(2)26-21-24(37-23-52-51-50-45)22-39(18-7-5-6-14-31(44)49-41-29(42)15-16-30(41)43)33(26)38-27(34)12-8-13-28-35(3,4)25-11-9-17-36-32(25)40(28)19-10-20-53(46,47)48/h8-9,11-13,17,21-23H,5-7,10,14-16,18-20H2,1-4H3,(H-,45,46,47,48)/p+1/b37-23+.

What are the key properties of 3-[(2E)-2-[(E)-3-[7-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-(trioxidanylsulfanylmethylideneamino)pyrrolo[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-dimethyl-5-(trioxidanylsulfanylmethylideneamino)pyrrolo[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 771.89 g/mol, XLogP of 5.15, 17 rotatable bonds, 2 hydrogen bond donors, and 14 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-dimethyl-5-(trioxidanylsulfanylmethylideneamino)pyrrolo[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 23546776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).