1-(5-piperidin-1-ium-2-yl-3,4-dihydro-2H-pyridin-1-yl)ethanone

C12H21N2O+ — CID 78446220

IUPAC1-(5-piperidin-1-ium-2-yl-3,4-dihydro-2H-pyridin-1-yl)ethanone
SMILESCC(=O)N1C=C(C2CCCC[NH2+]2)CCC1
InChIInChI=1S/C12H20N2O/c1-10(15)14-8-4-5-11(9-14)12-6-2-3-7-13-12/h9,12-13H,2-8H2,1H3/p+1
InChIKeyAPKLQIQRPUDADG-UHFFFAOYSA-O
MW209.31 g/mol
LogP0.63
Rot. Bonds1

About 1-(5-piperidin-1-ium-2-yl-3,4-dihydro-2H-pyridin-1-yl)ethanone

1-(5-piperidin-1-ium-2-yl-3,4-dihydro-2H-pyridin-1-yl)ethanone (PubChem CID 78446220) has the molecular formula C12H21N2O+ and a molecular weight of 209.31 g/mol. Its IUPAC name is 1-(5-piperidin-1-ium-2-yl-3,4-dihydro-2H-pyridin-1-yl)ethanone.

Molecular Properties

Compound Name1-(5-piperidin-1-ium-2-yl-3,4-dihydro-2H-pyridin-1-yl)ethanone
PubChem CID78446220
Molecular FormulaC12H21N2O+
Molecular Weight209.31 g/mol
Exact Mass209.16
IUPAC Name1-(5-piperidin-1-ium-2-yl-3,4-dihydro-2H-pyridin-1-yl)ethanone
SMILESCC(=O)N1C=C(C2CCCC[NH2+]2)CCC1
InChIInChI=1S/C12H20N2O/c1-10(15)14-8-4-5-11(9-14)12-6-2-3-7-13-12/h9,12-13H,2-8H2,1H3/p+1
InChIKeyAPKLQIQRPUDADG-UHFFFAOYSA-O
XLogP0.63
TPSA36.92 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.31
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(5-piperidin-1-ium-2-yl-3,4-dihydro-2H-pyridin-1-yl)ethanone?
The IUPAC name of 1-(5-piperidin-1-ium-2-yl-3,4-dihydro-2H-pyridin-1-yl)ethanone (CID 78446220) is 1-(5-piperidin-1-ium-2-yl-3,4-dihydro-2H-pyridin-1-yl)ethanone.
What is the SMILES notation for 1-(5-piperidin-1-ium-2-yl-3,4-dihydro-2H-pyridin-1-yl)ethanone?
The canonical SMILES for 1-(5-piperidin-1-ium-2-yl-3,4-dihydro-2H-pyridin-1-yl)ethanone is CC(=O)N1C=C(C2CCCC[NH2+]2)CCC1.
What is the InChIKey of 1-(5-piperidin-1-ium-2-yl-3,4-dihydro-2H-pyridin-1-yl)ethanone?
The InChIKey is APKLQIQRPUDADG-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H20N2O/c1-10(15)14-8-4-5-11(9-14)12-6-2-3-7-13-12/h9,12-13H,2-8H2,1H3/p+1.
What are the key properties of 1-(5-piperidin-1-ium-2-yl-3,4-dihydro-2H-pyridin-1-yl)ethanone?
1-(5-piperidin-1-ium-2-yl-3,4-dihydro-2H-pyridin-1-yl)ethanone has a molecular weight of 209.31 g/mol, XLogP of 0.63, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-piperidin-1-ium-2-yl-3,4-dihydro-2H-pyridin-1-yl)ethanone is sourced from PubChem (CID 78446220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).