1-butylpyridin-1-ium;trifluoromethanesulfonamide

C10H16F3N2O2S+ — CID 67352903

IUPAC1-butylpyridin-1-ium;trifluoromethanesulfonamide
SMILESCCCC[n+]1ccccc1.NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H14N.CH2F3NO2S/c1-2-3-7-10-8-5-4-6-9-10;2-1(3,4)8(5,6)7/h4-6,8-9H,2-3,7H2,1H3;(H2,5,6,7)/q+1;
InChIKeyWKXRYYQXPFUHMZ-UHFFFAOYSA-N
MW285.31 g/mol
LogP1.57
Rot. Bonds3

About 1-butylpyridin-1-ium;trifluoromethanesulfonamide

1-butylpyridin-1-ium;trifluoromethanesulfonamide (PubChem CID 67352903) has the molecular formula C10H16F3N2O2S+ and a molecular weight of 285.31 g/mol. Its IUPAC name is 1-butylpyridin-1-ium;trifluoromethanesulfonamide.

Molecular Properties

Compound Name1-butylpyridin-1-ium;trifluoromethanesulfonamide
PubChem CID67352903
Molecular FormulaC10H16F3N2O2S+
Molecular Weight285.31 g/mol
Exact Mass285.09
IUPAC Name1-butylpyridin-1-ium;trifluoromethanesulfonamide
SMILESCCCC[n+]1ccccc1.NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H14N.CH2F3NO2S/c1-2-3-7-10-8-5-4-6-9-10;2-1(3,4)8(5,6)7/h4-6,8-9H,2-3,7H2,1H3;(H2,5,6,7)/q+1;
InChIKeyWKXRYYQXPFUHMZ-UHFFFAOYSA-N
XLogP1.57
TPSA64.04 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.31
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-butylpyridin-1-ium;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-butylpyridin-1-ium;sulfane
CID 174615974
1-octadecylpyridin-1-ium;sulfuric acid
CID 67927856
1-butylpyridin-1-ium;cobalt;methanone
CID 174808200
1-butylpyridin-1-ium;tetrachloroindiganuide
CID 16689404
1-butylpyridin-1-ium;chloroaluminum(2+)
CID 68542830
1-dodecylpyridin-1-ium;methanesulfonate
CID 71381318
1-butylpyridin-1-ium;tetrachloroiron(1-)
CID 11573533
1-dodecylpyridin-1-ium
CID 7718
1-hexadecylpyridin-1-ium
CID 159475499
1-dodecylpyridin-1-ium;1-tetradecylpyridin-1-ium
CID 160827832
1-pentylpyridin-1-ium;trihydrobromide
CID 174936866
3-pyridin-1-ium-1-ylpropane-1-sulfonic acid;trifluoromethanesulfonic acid
CID 71510468

Frequently Asked Questions

What is the IUPAC name of 1-butylpyridin-1-ium;trifluoromethanesulfonamide?
The IUPAC name of 1-butylpyridin-1-ium;trifluoromethanesulfonamide (CID 67352903) is 1-butylpyridin-1-ium;trifluoromethanesulfonamide.
What is the SMILES notation for 1-butylpyridin-1-ium;trifluoromethanesulfonamide?
The canonical SMILES for 1-butylpyridin-1-ium;trifluoromethanesulfonamide is CCCC[n+]1ccccc1.NS(=O)(=O)C(F)(F)F.
What is the InChIKey of 1-butylpyridin-1-ium;trifluoromethanesulfonamide?
The InChIKey is WKXRYYQXPFUHMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N.CH2F3NO2S/c1-2-3-7-10-8-5-4-6-9-10;2-1(3,4)8(5,6)7/h4-6,8-9H,2-3,7H2,1H3;(H2,5,6,7)/q+1;.
What are the key properties of 1-butylpyridin-1-ium;trifluoromethanesulfonamide?
1-butylpyridin-1-ium;trifluoromethanesulfonamide has a molecular weight of 285.31 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylpyridin-1-ium;trifluoromethanesulfonamide is sourced from PubChem (CID 67352903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).