1-butyl-3-ethylpiperidin-1-ium acetate

C13H27NO2 — CID 171571404

IUPAC1-butyl-3-ethylpiperidin-1-ium acetate
SMILESCC(=O)[O-].CCCC[NH+]1CCCC(CC)C1
InChIInChI=1S/C11H23N.C2H4O2/c1-3-5-8-12-9-6-7-11(4-2)10-12;1-2(3)4/h11H,3-10H2,1-2H3;1H3,(H,3,4)
InChIKeyFTEXZFGUHXYUIS-UHFFFAOYSA-N
MW229.36 g/mol
LogP0.25
Rot. Bonds4

About 1-butyl-3-ethylpiperidin-1-ium acetate

1-butyl-3-ethylpiperidin-1-ium acetate (PubChem CID 171571404) has the molecular formula C13H27NO2 and a molecular weight of 229.36 g/mol. Its IUPAC name is 1-butyl-3-ethylpiperidin-1-ium acetate.

Molecular Properties

Compound Name1-butyl-3-ethylpiperidin-1-ium acetate
PubChem CID171571404
Molecular FormulaC13H27NO2
Molecular Weight229.36 g/mol
Exact Mass229.20
IUPAC Name1-butyl-3-ethylpiperidin-1-ium acetate
SMILESCC(=O)[O-].CCCC[NH+]1CCCC(CC)C1
InChIInChI=1S/C11H23N.C2H4O2/c1-3-5-8-12-9-6-7-11(4-2)10-12;1-2(3)4/h11H,3-10H2,1-2H3;1H3,(H,3,4)
InChIKeyFTEXZFGUHXYUIS-UHFFFAOYSA-N
XLogP0.25
TPSA44.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.36
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-butyl-3-ethylpiperidin-1-ium acetate 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-butyl-3-ethylpiperidin-1-ium fluoride
CID 171571636
1-dodecyl-3-ethylpyrrolidin-1-ium acetate
CID 171570297
3-ethyl-1-undecylpyrrolidin-1-ium acetate
CID 171571276
3-ethyl-1-pentylpiperidin-1-ium;methanesulfonate
CID 171570160
1-butylpyrrolidin-1-ium acetate
CID 118062280
3-ethyl-1-hexylpiperidin-1-ium cyanide
CID 171569610
1-dodecyl-3-ethylpiperidin-1-ium cyanide
CID 171569818
3-ethyl-1-nonylpiperidin-1-ium;trifluoromethanesulfonate
CID 171615785
3-butyl-1-undecylpyrrolidin-1-ium acetate
CID 171570222
3-ethyl-1-propylpiperidin-1-ium;trifluoromethanesulfonate
CID 171616157
3-butyl-1-pentylpiperidin-1-ium chloride
CID 171570455
3-butyl-1-propylpiperidin-1-ium fluoride
CID 171570345

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-ethylpiperidin-1-ium acetate?
The IUPAC name of 1-butyl-3-ethylpiperidin-1-ium acetate (CID 171571404) is 1-butyl-3-ethylpiperidin-1-ium acetate.
What is the SMILES notation for 1-butyl-3-ethylpiperidin-1-ium acetate?
The canonical SMILES for 1-butyl-3-ethylpiperidin-1-ium acetate is CC(=O)[O-].CCCC[NH+]1CCCC(CC)C1.
What is the InChIKey of 1-butyl-3-ethylpiperidin-1-ium acetate?
The InChIKey is FTEXZFGUHXYUIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N.C2H4O2/c1-3-5-8-12-9-6-7-11(4-2)10-12;1-2(3)4/h11H,3-10H2,1-2H3;1H3,(H,3,4).
What are the key properties of 1-butyl-3-ethylpiperidin-1-ium acetate?
1-butyl-3-ethylpiperidin-1-ium acetate has a molecular weight of 229.36 g/mol, XLogP of 0.25, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-ethylpiperidin-1-ium acetate is sourced from PubChem (CID 171571404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).