2-(2,6-dimethylphenyl)-1-(1,1-dimethylpyrrolidin-1-ium-2-yl)ethanone;2-(2,6-dimethylphenyl)-1-(1-methylpyrrolidin-2-yl)ethanone;methane;iodide

C33H53IN2O2 — CID 163716249

About 2-(2,6-dimethylphenyl)-1-(1,1-dimethylpyrrolidin-1-ium-2-yl)ethanone;2-(2,6-dimethylphenyl)-1-(1-methylpyrrolidin-2-yl)ethanone;methane;iodide

2-(2,6-dimethylphenyl)-1-(1,1-dimethylpyrrolidin-1-ium-2-yl)ethanone;2-(2,6-dimethylphenyl)-1-(1-methylpyrrolidin-2-yl)ethanone;methane;iodide (PubChem CID 163716249) has the molecular formula C33H53IN2O2 and a molecular weight of 636.70 g/mol. Its IUPAC name is 2-(2,6-dimethylphenyl)-1-(1,1-dimethylpyrrolidin-1-ium-2-yl)ethanone;2-(2,6-dimethylphenyl)-1-(1-methylpyrrolidin-2-yl)ethanone;methane;iodide.

Molecular Properties

• Compound Name: 2-(2,6-dimethylphenyl)-1-(1,1-dimethylpyrrolidin-1-ium-2-yl)ethanone;2-(2,6-dimethylphenyl)-1-(1-methylpyrrolidin-2-yl)ethanone;methane;iodide
• PubChem CID: 163716249
• Molecular Formula: C33H53IN2O2
• Molecular Weight: 636.70 g/mol
• Exact Mass: 636.32
• IUPAC Name: 2-(2,6-dimethylphenyl)-1-(1,1-dimethylpyrrolidin-1-ium-2-yl)ethanone;2-(2,6-dimethylphenyl)-1-(1-methylpyrrolidin-2-yl)ethanone;methane;iodide
• SMILES: C.C.Cc1cccc(C)c1CC(=O)C1CCCN1C.Cc1cccc(C)c1CC(=O)C1CCC[N+]1(C)C.[I-]
• InChI: InChI=1S/C16H24NO.C15H21NO.2CH4.HI/c1-12-7-5-8-13(2)14(12)11-16(18)15-9-6-10-17(15,3)4;1-11-6-4-7-12(2)13(11)10-15(17)14-8-5-9-16(14)3;;;/h5,7-8,15H,6,9-11H2,1-4H3;4,6-7,14H,5,8-10H2,1-3H3;2*1H4;1H/q+1;;;;/p-1
• InChIKey: XMNAXWMKCDRGOK-UHFFFAOYSA-M
• XLogP: 3.44
• TPSA: 37.38 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.70
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethylphenyl)-1-(1,1-dimethylpyrrolidin-1-ium-2-yl)ethanone;2-(2,6-dimethylphenyl)-1-(1-methylpyrrolidin-2-yl)ethanone;methane;iodide?

The IUPAC name of 2-(2,6-dimethylphenyl)-1-(1,1-dimethylpyrrolidin-1-ium-2-yl)ethanone;2-(2,6-dimethylphenyl)-1-(1-methylpyrrolidin-2-yl)ethanone;methane;iodide (CID 163716249) is 2-(2,6-dimethylphenyl)-1-(1,1-dimethylpyrrolidin-1-ium-2-yl)ethanone;2-(2,6-dimethylphenyl)-1-(1-methylpyrrolidin-2-yl)ethanone;methane;iodide.

What is the SMILES notation for 2-(2,6-dimethylphenyl)-1-(1,1-dimethylpyrrolidin-1-ium-2-yl)ethanone;2-(2,6-dimethylphenyl)-1-(1-methylpyrrolidin-2-yl)ethanone;methane;iodide?

The canonical SMILES for 2-(2,6-dimethylphenyl)-1-(1,1-dimethylpyrrolidin-1-ium-2-yl)ethanone;2-(2,6-dimethylphenyl)-1-(1-methylpyrrolidin-2-yl)ethanone;methane;iodide is C.C.Cc1cccc(C)c1CC(=O)C1CCCN1C.Cc1cccc(C)c1CC(=O)C1CCC[N+]1(C)C.[I-].

What is the InChIKey of 2-(2,6-dimethylphenyl)-1-(1,1-dimethylpyrrolidin-1-ium-2-yl)ethanone;2-(2,6-dimethylphenyl)-1-(1-methylpyrrolidin-2-yl)ethanone;methane;iodide?

The InChIKey is XMNAXWMKCDRGOK-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H24NO.C15H21NO.2CH4.HI/c1-12-7-5-8-13(2)14(12)11-16(18)15-9-6-10-17(15,3)4;1-11-6-4-7-12(2)13(11)10-15(17)14-8-5-9-16(14)3;;;/h5,7-8,15H,6,9-11H2,1-4H3;4,6-7,14H,5,8-10H2,1-3H3;2*1H4;1H/q+1;;;;/p-1.

What are the key properties of 2-(2,6-dimethylphenyl)-1-(1,1-dimethylpyrrolidin-1-ium-2-yl)ethanone;2-(2,6-dimethylphenyl)-1-(1-methylpyrrolidin-2-yl)ethanone;methane;iodide?

2-(2,6-dimethylphenyl)-1-(1,1-dimethylpyrrolidin-1-ium-2-yl)ethanone;2-(2,6-dimethylphenyl)-1-(1-methylpyrrolidin-2-yl)ethanone;methane;iodide has a molecular weight of 636.70 g/mol, XLogP of 3.44, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dimethylphenyl)-1-(1,1-dimethylpyrrolidin-1-ium-2-yl)ethanone;2-(2,6-dimethylphenyl)-1-(1-methylpyrrolidin-2-yl)ethanone;methane;iodide is sourced from PubChem (CID 163716249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).