1-butyl-1-methylpyrrolidin-1-ium;trifluoromethanesulfonamide

C10H22F3N2O2S+ — CID 68640755

IUPAC1-butyl-1-methylpyrrolidin-1-ium;trifluoromethanesulfonamide
SMILESCCCC[N+]1(C)CCCC1.NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H20N.CH2F3NO2S/c1-3-4-7-10(2)8-5-6-9-10;2-1(3,4)8(5,6)7/h3-9H2,1-2H3;(H2,5,6,7)/q+1;
InChIKeyYMEXPQXENSBAFM-UHFFFAOYSA-N
MW291.36 g/mol
LogP1.82
Rot. Bonds3

About 1-butyl-1-methylpyrrolidin-1-ium;trifluoromethanesulfonamide

1-butyl-1-methylpyrrolidin-1-ium;trifluoromethanesulfonamide (PubChem CID 68640755) has the molecular formula C10H22F3N2O2S+ and a molecular weight of 291.36 g/mol. Its IUPAC name is 1-butyl-1-methylpyrrolidin-1-ium;trifluoromethanesulfonamide.

Molecular Properties

Compound Name1-butyl-1-methylpyrrolidin-1-ium;trifluoromethanesulfonamide
PubChem CID68640755
Molecular FormulaC10H22F3N2O2S+
Molecular Weight291.36 g/mol
Exact Mass291.13
IUPAC Name1-butyl-1-methylpyrrolidin-1-ium;trifluoromethanesulfonamide
SMILESCCCC[N+]1(C)CCCC1.NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H20N.CH2F3NO2S/c1-3-4-7-10(2)8-5-6-9-10;2-1(3,4)8(5,6)7/h3-9H2,1-2H3;(H2,5,6,7)/q+1;
InChIKeyYMEXPQXENSBAFM-UHFFFAOYSA-N
XLogP1.82
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.36
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-1-methylpyrrolidin-1-ium;trifluoromethanesulfonamide?
The IUPAC name of 1-butyl-1-methylpyrrolidin-1-ium;trifluoromethanesulfonamide (CID 68640755) is 1-butyl-1-methylpyrrolidin-1-ium;trifluoromethanesulfonamide.
What is the SMILES notation for 1-butyl-1-methylpyrrolidin-1-ium;trifluoromethanesulfonamide?
The canonical SMILES for 1-butyl-1-methylpyrrolidin-1-ium;trifluoromethanesulfonamide is CCCC[N+]1(C)CCCC1.NS(=O)(=O)C(F)(F)F.
What is the InChIKey of 1-butyl-1-methylpyrrolidin-1-ium;trifluoromethanesulfonamide?
The InChIKey is YMEXPQXENSBAFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N.CH2F3NO2S/c1-3-4-7-10(2)8-5-6-9-10;2-1(3,4)8(5,6)7/h3-9H2,1-2H3;(H2,5,6,7)/q+1;.
What are the key properties of 1-butyl-1-methylpyrrolidin-1-ium;trifluoromethanesulfonamide?
1-butyl-1-methylpyrrolidin-1-ium;trifluoromethanesulfonamide has a molecular weight of 291.36 g/mol, XLogP of 1.82, 3 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;trifluoromethanesulfonamide is sourced from PubChem (CID 68640755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).