1-(1,2-dimethylpiperidin-1-ium-1-yl)propan-2-yl acetate

C12H24NO2+ — CID 71323283

IUPAC1-(1,2-dimethylpiperidin-1-ium-1-yl)propan-2-yl acetate
SMILESCC(=O)OC(C)C[N+]1(C)CCCCC1C
InChIInChI=1S/C12H24NO2/c1-10-7-5-6-8-13(10,4)9-11(2)15-12(3)14/h10-11H,5-9H2,1-4H3/q+1
InChIKeyJSDAHILFWKXRNA-UHFFFAOYSA-N
MW214.33 g/mol
LogP1.96
Rot. Bonds3

About 1-(1,2-dimethylpiperidin-1-ium-1-yl)propan-2-yl acetate

1-(1,2-dimethylpiperidin-1-ium-1-yl)propan-2-yl acetate (PubChem CID 71323283) has the molecular formula C12H24NO2+ and a molecular weight of 214.33 g/mol. Its IUPAC name is 1-(1,2-dimethylpiperidin-1-ium-1-yl)propan-2-yl acetate.

Molecular Properties

Compound Name1-(1,2-dimethylpiperidin-1-ium-1-yl)propan-2-yl acetate
PubChem CID71323283
Molecular FormulaC12H24NO2+
Molecular Weight214.33 g/mol
Exact Mass214.18
IUPAC Name1-(1,2-dimethylpiperidin-1-ium-1-yl)propan-2-yl acetate
SMILESCC(=O)OC(C)C[N+]1(C)CCCCC1C
InChIInChI=1S/C12H24NO2/c1-10-7-5-6-8-13(10,4)9-11(2)15-12(3)14/h10-11H,5-9H2,1-4H3/q+1
InChIKeyJSDAHILFWKXRNA-UHFFFAOYSA-N
XLogP1.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.33
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-cyclododecylpropan-2-yl] acetate
CID 7452366
1-cyclopentylethyl acetate
CID 12705472
1,2-dimethyl-1-propylpiperidin-1-ium bromide
CID 66624879
1-butyl-1,2-dimethylpiperidin-1-ium
CID 148751446
ethyl 2-cyclopentylpropanoate
CID 10654733
1-hexyl-1,2-dimethylpiperidin-1-ium
CID 160754103
[(1R,2S)-1-cyclohexyl-2-iodopropyl] acetate
CID 23254791
butanoic acid;1-cyclohexylethyl acetate
CID 175401865
butan-2-yl acetate;2-methylpropan-1-ol
CID 158287045
propane;propan-2-yl acetate
CID 23325886
1-(3-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)propan-2-yl acetate
CID 163807629
propan-2-yl acetate;hydrochloride
CID 87336432

Frequently Asked Questions

What is the IUPAC name of 1-(1,2-dimethylpiperidin-1-ium-1-yl)propan-2-yl acetate?
The IUPAC name of 1-(1,2-dimethylpiperidin-1-ium-1-yl)propan-2-yl acetate (CID 71323283) is 1-(1,2-dimethylpiperidin-1-ium-1-yl)propan-2-yl acetate.
What is the SMILES notation for 1-(1,2-dimethylpiperidin-1-ium-1-yl)propan-2-yl acetate?
The canonical SMILES for 1-(1,2-dimethylpiperidin-1-ium-1-yl)propan-2-yl acetate is CC(=O)OC(C)C[N+]1(C)CCCCC1C.
What is the InChIKey of 1-(1,2-dimethylpiperidin-1-ium-1-yl)propan-2-yl acetate?
The InChIKey is JSDAHILFWKXRNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24NO2/c1-10-7-5-6-8-13(10,4)9-11(2)15-12(3)14/h10-11H,5-9H2,1-4H3/q+1.
What are the key properties of 1-(1,2-dimethylpiperidin-1-ium-1-yl)propan-2-yl acetate?
1-(1,2-dimethylpiperidin-1-ium-1-yl)propan-2-yl acetate has a molecular weight of 214.33 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2-dimethylpiperidin-1-ium-1-yl)propan-2-yl acetate is sourced from PubChem (CID 71323283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).