1-butyl-2-propylpiperidin-1-ium acetate

C14H29NO2 — CID 171570137

IUPAC1-butyl-2-propylpiperidin-1-ium acetate
SMILESCC(=O)[O-].CCCC[NH+]1CCCCC1CCC
InChIInChI=1S/C12H25N.C2H4O2/c1-3-5-10-13-11-7-6-9-12(13)8-4-2;1-2(3)4/h12H,3-11H2,1-2H3;1H3,(H,3,4)
InChIKeyIIQLCHFAEBUNPF-UHFFFAOYSA-N
MW243.39 g/mol
LogP0.78
Rot. Bonds5

About 1-butyl-2-propylpiperidin-1-ium acetate

1-butyl-2-propylpiperidin-1-ium acetate (PubChem CID 171570137) has the molecular formula C14H29NO2 and a molecular weight of 243.39 g/mol. Its IUPAC name is 1-butyl-2-propylpiperidin-1-ium acetate.

Molecular Properties

Compound Name1-butyl-2-propylpiperidin-1-ium acetate
PubChem CID171570137
Molecular FormulaC14H29NO2
Molecular Weight243.39 g/mol
Exact Mass243.22
IUPAC Name1-butyl-2-propylpiperidin-1-ium acetate
SMILESCC(=O)[O-].CCCC[NH+]1CCCCC1CCC
InChIInChI=1S/C12H25N.C2H4O2/c1-3-5-10-13-11-7-6-9-12(13)8-4-2;1-2(3)4/h12H,3-11H2,1-2H3;1H3,(H,3,4)
InChIKeyIIQLCHFAEBUNPF-UHFFFAOYSA-N
XLogP0.78
TPSA44.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.39
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-butyl-1-undecylpiperidin-1-ium acetate
CID 171569825
2-ethyl-1-pentylpiperidin-1-ium acetate
CID 171571293
1-butyl-2-propylpyrrolidin-1-ium fluoride
CID 171571217
1-hexyl-2-propylpiperidin-1-ium chloride
CID 171570151
methanesulfonate;1-octyl-2-propylpiperidin-1-ium
CID 171570241
1-heptyl-2-propylpiperidin-1-ium;trifluoromethanesulfonate
CID 171615803
2-methyl-1-nonylpiperidin-1-ium acetate
CID 171569648
methanesulfonate;1-pentyl-2-propylpyrrolidin-1-ium
CID 171571169
2-butyl-1-methylpiperidin-1-ium acetate
CID 171570799
2-butyl-1-pentylpiperidin-1-ium;methanesulfonate
CID 171570420
1-butylpyrrolidin-1-ium acetate
CID 118062280
2-butyl-1-dodecylpiperidin-1-ium chloride
CID 171570781

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-propylpiperidin-1-ium acetate?
The IUPAC name of 1-butyl-2-propylpiperidin-1-ium acetate (CID 171570137) is 1-butyl-2-propylpiperidin-1-ium acetate.
What is the SMILES notation for 1-butyl-2-propylpiperidin-1-ium acetate?
The canonical SMILES for 1-butyl-2-propylpiperidin-1-ium acetate is CC(=O)[O-].CCCC[NH+]1CCCCC1CCC.
What is the InChIKey of 1-butyl-2-propylpiperidin-1-ium acetate?
The InChIKey is IIQLCHFAEBUNPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N.C2H4O2/c1-3-5-10-13-11-7-6-9-12(13)8-4-2;1-2(3)4/h12H,3-11H2,1-2H3;1H3,(H,3,4).
What are the key properties of 1-butyl-2-propylpiperidin-1-ium acetate?
1-butyl-2-propylpiperidin-1-ium acetate has a molecular weight of 243.39 g/mol, XLogP of 0.78, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-propylpiperidin-1-ium acetate is sourced from PubChem (CID 171570137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).