1-butyl-1-methylpyrrolidin-1-ium;N-ethyl-1,1,1-trifluoromethanesulfonamide

C12H26F3N2O2S+ — CID 158974804

IUPAC1-butyl-1-methylpyrrolidin-1-ium;N-ethyl-1,1,1-trifluoromethanesulfonamide
SMILESCCCC[N+]1(C)CCCC1.CCNS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H20N.C3H6F3NO2S/c1-3-4-7-10(2)8-5-6-9-10;1-2-7-10(8,9)3(4,5)6/h3-9H2,1-2H3;7H,2H2,1H3/q+1;
InChIKeyJOGIXVKNYODICV-UHFFFAOYSA-N
MW319.41 g/mol
LogP2.47
Rot. Bonds5

About 1-butyl-1-methylpyrrolidin-1-ium;N-ethyl-1,1,1-trifluoromethanesulfonamide

1-butyl-1-methylpyrrolidin-1-ium;N-ethyl-1,1,1-trifluoromethanesulfonamide (PubChem CID 158974804) has the molecular formula C12H26F3N2O2S+ and a molecular weight of 319.41 g/mol. Its IUPAC name is 1-butyl-1-methylpyrrolidin-1-ium;N-ethyl-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound Name1-butyl-1-methylpyrrolidin-1-ium;N-ethyl-1,1,1-trifluoromethanesulfonamide
PubChem CID158974804
Molecular FormulaC12H26F3N2O2S+
Molecular Weight319.41 g/mol
Exact Mass319.17
IUPAC Name1-butyl-1-methylpyrrolidin-1-ium;N-ethyl-1,1,1-trifluoromethanesulfonamide
SMILESCCCC[N+]1(C)CCCC1.CCNS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H20N.C3H6F3NO2S/c1-3-4-7-10(2)8-5-6-9-10;1-2-7-10(8,9)3(4,5)6/h3-9H2,1-2H3;7H,2H2,1H3/q+1;
InChIKeyJOGIXVKNYODICV-UHFFFAOYSA-N
XLogP2.47
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-butyl-1-methylpyrrolidin-1-ium;N-ethyl-1,1,1-trifluoromethanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-Methyl-1-propylpyrrolidinium trifluoromethanesulfonate
CID 60196396
1-Butyl-1-methylpyrrolidinium triflate
CID 12195864
1-Ethyl-1-methylpyrrolidinium trifluoromethanesulfonate
CID 60196393
Pyrrolidine trifluoromethanesulfonamide
CID 66808720
Methylpyrrolidinium trifluoromethanesulfonate
CID 87178006
Methylpyrrolidinium bistriflimide
CID 87600687
Tributylammonium triflate
CID 87650505
1-Butyl-3-methylpyrrolidinium bis(trifluoromethylsulfonyl)imide
CID 129751399
N-butylpyrrolidinium bis(trifluoromethanesulfonyl)imide
CID 129858811
3-Methyl-1-propylpyrrolidinium bis[(trifluoromethyl)sulfonyl]imide
CID 129821381
(1-Ethylpyrrolidin-2-yl)methanaminium triflate
CID 138392302
Bis(bis(trifluoromethylsulfonyl)azanide);3-(1-methylpyrrolidin-1-ium-1-yl)propylazanium
CID 168340533

Frequently Asked Questions

What is the IUPAC name of 1-butyl-1-methylpyrrolidin-1-ium;N-ethyl-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of 1-butyl-1-methylpyrrolidin-1-ium;N-ethyl-1,1,1-trifluoromethanesulfonamide (CID 158974804) is 1-butyl-1-methylpyrrolidin-1-ium;N-ethyl-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for 1-butyl-1-methylpyrrolidin-1-ium;N-ethyl-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for 1-butyl-1-methylpyrrolidin-1-ium;N-ethyl-1,1,1-trifluoromethanesulfonamide is CCCC[N+]1(C)CCCC1.CCNS(=O)(=O)C(F)(F)F.
What is the InChIKey of 1-butyl-1-methylpyrrolidin-1-ium;N-ethyl-1,1,1-trifluoromethanesulfonamide?
The InChIKey is JOGIXVKNYODICV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N.C3H6F3NO2S/c1-3-4-7-10(2)8-5-6-9-10;1-2-7-10(8,9)3(4,5)6/h3-9H2,1-2H3;7H,2H2,1H3/q+1;.
What are the key properties of 1-butyl-1-methylpyrrolidin-1-ium;N-ethyl-1,1,1-trifluoromethanesulfonamide?
1-butyl-1-methylpyrrolidin-1-ium;N-ethyl-1,1,1-trifluoromethanesulfonamide has a molecular weight of 319.41 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1-methylpyrrolidin-1-ium;N-ethyl-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 158974804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).