2-butyl-1-methylpiperidin-1-ium acetate

C12H25NO2 — CID 171570799

IUPAC2-butyl-1-methylpiperidin-1-ium acetate
SMILESCC(=O)[O-].CCCCC1CCCC[NH+]1C
InChIInChI=1S/C10H21N.C2H4O2/c1-3-4-7-10-8-5-6-9-11(10)2;1-2(3)4/h10H,3-9H2,1-2H3;1H3,(H,3,4)
InChIKeyMIKAYCVYTJIAQD-UHFFFAOYSA-N
MW215.34 g/mol
LogP0.00
Rot. Bonds3

About 2-butyl-1-methylpiperidin-1-ium acetate

2-butyl-1-methylpiperidin-1-ium acetate (PubChem CID 171570799) has the molecular formula C12H25NO2 and a molecular weight of 215.34 g/mol. Its IUPAC name is 2-butyl-1-methylpiperidin-1-ium acetate.

Molecular Properties

Compound Name2-butyl-1-methylpiperidin-1-ium acetate
PubChem CID171570799
Molecular FormulaC12H25NO2
Molecular Weight215.34 g/mol
Exact Mass215.19
IUPAC Name2-butyl-1-methylpiperidin-1-ium acetate
SMILESCC(=O)[O-].CCCCC1CCCC[NH+]1C
InChIInChI=1S/C10H21N.C2H4O2/c1-3-4-7-10-8-5-6-9-11(10)2;1-2(3)4/h10H,3-9H2,1-2H3;1H3,(H,3,4)
InChIKeyMIKAYCVYTJIAQD-UHFFFAOYSA-N
XLogP0.00
TPSA44.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.34
LogP ≤ 50.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-butyl-1-methylpiperidin-1-ium chloride
CID 171571001
2-butyl-1-undecylpiperidin-1-ium acetate
CID 171569825
1-butyl-2-propylpiperidin-1-ium acetate
CID 171570137
2-ethyl-1-pentylpiperidin-1-ium acetate
CID 171571293
1-[(2S)-1-methylpiperidin-1-ium-2-yl]propan-2-one
CID 6946847
1-methyl-2-propylpiperidin-1-ium cyanide
CID 171570240
1-butylpyrrolidin-1-ium acetate
CID 118062280
1-decylpyrrolidin-1-ium acetate
CID 171569626
2-butyl-1-octylpiperidin-1-ium;trifluoromethanesulfonate
CID 171615485
2-methyl-1-nonylpiperidin-1-ium acetate
CID 171569648
2-butyl-1-pentylpiperidin-1-ium;methanesulfonate
CID 171570420
1-heptyl-4-propylpiperidin-1-ium acetate
CID 171571623

Frequently Asked Questions

What is the IUPAC name of 2-butyl-1-methylpiperidin-1-ium acetate?
The IUPAC name of 2-butyl-1-methylpiperidin-1-ium acetate (CID 171570799) is 2-butyl-1-methylpiperidin-1-ium acetate.
What is the SMILES notation for 2-butyl-1-methylpiperidin-1-ium acetate?
The canonical SMILES for 2-butyl-1-methylpiperidin-1-ium acetate is CC(=O)[O-].CCCCC1CCCC[NH+]1C.
What is the InChIKey of 2-butyl-1-methylpiperidin-1-ium acetate?
The InChIKey is MIKAYCVYTJIAQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N.C2H4O2/c1-3-4-7-10-8-5-6-9-11(10)2;1-2(3)4/h10H,3-9H2,1-2H3;1H3,(H,3,4).
What are the key properties of 2-butyl-1-methylpiperidin-1-ium acetate?
2-butyl-1-methylpiperidin-1-ium acetate has a molecular weight of 215.34 g/mol, XLogP of 0.00, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1-methylpiperidin-1-ium acetate is sourced from PubChem (CID 171570799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).