3-ethyl-1-propylpiperidin-1-ium;trifluoromethanesulfonate

C11H22F3NO3S — CID 171616157

IUPAC3-ethyl-1-propylpiperidin-1-ium;trifluoromethanesulfonate
SMILESCCC[NH+]1CCCC(CC)C1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C10H21N.CHF3O3S/c1-3-7-11-8-5-6-10(4-2)9-11;2-1(3,4)8(5,6)7/h10H,3-9H2,1-2H3;(H,5,6,7)
InChIKeyWUOFPRJLMDZWGC-UHFFFAOYSA-N
MW305.36 g/mol
LogP1.15
Rot. Bonds3

About 3-ethyl-1-propylpiperidin-1-ium;trifluoromethanesulfonate

3-ethyl-1-propylpiperidin-1-ium;trifluoromethanesulfonate (PubChem CID 171616157) has the molecular formula C11H22F3NO3S and a molecular weight of 305.36 g/mol. Its IUPAC name is 3-ethyl-1-propylpiperidin-1-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name3-ethyl-1-propylpiperidin-1-ium;trifluoromethanesulfonate
PubChem CID171616157
Molecular FormulaC11H22F3NO3S
Molecular Weight305.36 g/mol
Exact Mass305.13
IUPAC Name3-ethyl-1-propylpiperidin-1-ium;trifluoromethanesulfonate
SMILESCCC[NH+]1CCCC(CC)C1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C10H21N.CHF3O3S/c1-3-7-11-8-5-6-10(4-2)9-11;2-1(3,4)8(5,6)7/h10H,3-9H2,1-2H3;(H,5,6,7)
InChIKeyWUOFPRJLMDZWGC-UHFFFAOYSA-N
XLogP1.15
TPSA61.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze 3-ethyl-1-propylpiperidin-1-ium;trifluoromethanesulfonate 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

3-ethyl-1-nonylpiperidin-1-ium;trifluoromethanesulfonate
CID 171615785
3-ethyl-1-nonylpyrrolidin-1-ium;trifluoromethanesulfonate
CID 171616036
3-ethyl-1-pentylpiperidin-1-ium;methanesulfonate
CID 171570160
1-butyl-3-ethylpiperidin-1-ium acetate
CID 171571404
1-butyl-3-ethylpiperidin-1-ium fluoride
CID 171571636
4-ethyl-1-octylpiperidin-1-ium;trifluoromethanesulfonate
CID 171615545
1-decyl-3-ethylpyrrolidin-1-ium;methanesulfonate
CID 171570752
3-butyl-1-propylpiperidin-1-ium fluoride
CID 171570345
3-ethyl-1-hexylpiperidin-1-ium cyanide
CID 171569610
1-octylpiperidin-1-ium;trifluoromethanesulfonate
CID 171615609
1-dodecyl-3-ethylpiperidin-1-ium cyanide
CID 171569818
1-dodecyl-2-ethylpyrrolidin-1-ium;trifluoromethanesulfonate
CID 171616190

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-propylpiperidin-1-ium;trifluoromethanesulfonate?
The IUPAC name of 3-ethyl-1-propylpiperidin-1-ium;trifluoromethanesulfonate (CID 171616157) is 3-ethyl-1-propylpiperidin-1-ium;trifluoromethanesulfonate.
What is the SMILES notation for 3-ethyl-1-propylpiperidin-1-ium;trifluoromethanesulfonate?
The canonical SMILES for 3-ethyl-1-propylpiperidin-1-ium;trifluoromethanesulfonate is CCC[NH+]1CCCC(CC)C1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 3-ethyl-1-propylpiperidin-1-ium;trifluoromethanesulfonate?
The InChIKey is WUOFPRJLMDZWGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N.CHF3O3S/c1-3-7-11-8-5-6-10(4-2)9-11;2-1(3,4)8(5,6)7/h10H,3-9H2,1-2H3;(H,5,6,7).
What are the key properties of 3-ethyl-1-propylpiperidin-1-ium;trifluoromethanesulfonate?
3-ethyl-1-propylpiperidin-1-ium;trifluoromethanesulfonate has a molecular weight of 305.36 g/mol, XLogP of 1.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-propylpiperidin-1-ium;trifluoromethanesulfonate is sourced from PubChem (CID 171616157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).