1-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-(2,3-dimethylpyridin-1-ium-1-yl)ethanone

C24H27N2O3+ — CID 8828239

About 1-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-(2,3-dimethylpyridin-1-ium-1-yl)ethanone

1-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-(2,3-dimethylpyridin-1-ium-1-yl)ethanone (PubChem CID 8828239) has the molecular formula C24H27N2O3+ and a molecular weight of 391.49 g/mol. Its IUPAC name is 1-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-(2,3-dimethylpyridin-1-ium-1-yl)ethanone.

Molecular Properties

• Compound Name: 1-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-(2,3-dimethylpyridin-1-ium-1-yl)ethanone
• PubChem CID: 8828239
• Molecular Formula: C24H27N2O3+
• Molecular Weight: 391.49 g/mol
• Exact Mass: 391.20
• IUPAC Name: 1-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-(2,3-dimethylpyridin-1-ium-1-yl)ethanone
• SMILES: Cc1ccc[n+](CC(=O)c2cc(C)n(C[C@@H]3COc4ccccc4O3)c2C)c1C
• InChI: InChI=1S/C24H27N2O3/c1-16-8-7-11-25(18(16)3)14-22(27)21-12-17(2)26(19(21)4)13-20-15-28-23-9-5-6-10-24(23)29-20/h5-12,20H,13-15H2,1-4H3/q+1/t20-/m1/s1
• InChIKey: KTIUSYOSSCPRLC-HXUWFJFHSA-N
• XLogP: 3.73
• TPSA: 44.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.49
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-(2,3-dimethylpyridin-1-ium-1-yl)ethanone?

The IUPAC name of 1-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-(2,3-dimethylpyridin-1-ium-1-yl)ethanone (CID 8828239) is 1-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-(2,3-dimethylpyridin-1-ium-1-yl)ethanone.

What is the SMILES notation for 1-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-(2,3-dimethylpyridin-1-ium-1-yl)ethanone?

The canonical SMILES for 1-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-(2,3-dimethylpyridin-1-ium-1-yl)ethanone is Cc1ccc[n+](CC(=O)c2cc(C)n(C[C@@H]3COc4ccccc4O3)c2C)c1C.

What is the InChIKey of 1-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-(2,3-dimethylpyridin-1-ium-1-yl)ethanone?

The InChIKey is KTIUSYOSSCPRLC-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H27N2O3/c1-16-8-7-11-25(18(16)3)14-22(27)21-12-17(2)26(19(21)4)13-20-15-28-23-9-5-6-10-24(23)29-20/h5-12,20H,13-15H2,1-4H3/q+1/t20-/m1/s1.

What are the key properties of 1-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-(2,3-dimethylpyridin-1-ium-1-yl)ethanone?

1-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-(2,3-dimethylpyridin-1-ium-1-yl)ethanone has a molecular weight of 391.49 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-(2,3-dimethylpyridin-1-ium-1-yl)ethanone is sourced from PubChem (CID 8828239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).