2,6-dimethyl-1-oxido-4-piperidin-1-ylpyridin-1-ium-3-carbonitrile;hydrochloride

C13H18ClN3O — CID 3064974

IUPAC2,6-dimethyl-1-oxido-4-piperidin-1-ylpyridin-1-ium-3-carbonitrile;hydrochloride
SMILESCc1cc(N2CCCCC2)c(C#N)c(C)[n+]1[O-].Cl
InChIInChI=1S/C13H17N3O.ClH/c1-10-8-13(15-6-4-3-5-7-15)12(9-14)11(2)16(10)17;/h8H,3-7H2,1-2H3;1H
InChIKeyZVCZLPSTNXPYPH-UHFFFAOYSA-N
MW267.76 g/mol
LogP2.22
Rot. Bonds1

About 2,6-dimethyl-1-oxido-4-piperidin-1-ylpyridin-1-ium-3-carbonitrile;hydrochloride

2,6-dimethyl-1-oxido-4-piperidin-1-ylpyridin-1-ium-3-carbonitrile;hydrochloride (PubChem CID 3064974) has the molecular formula C13H18ClN3O and a molecular weight of 267.76 g/mol. Its IUPAC name is 2,6-dimethyl-1-oxido-4-piperidin-1-ylpyridin-1-ium-3-carbonitrile;hydrochloride.

Molecular Properties

Compound Name2,6-dimethyl-1-oxido-4-piperidin-1-ylpyridin-1-ium-3-carbonitrile;hydrochloride
PubChem CID3064974
Molecular FormulaC13H18ClN3O
Molecular Weight267.76 g/mol
Exact Mass267.11
IUPAC Name2,6-dimethyl-1-oxido-4-piperidin-1-ylpyridin-1-ium-3-carbonitrile;hydrochloride
SMILESCc1cc(N2CCCCC2)c(C#N)c(C)[n+]1[O-].Cl
InChIInChI=1S/C13H17N3O.ClH/c1-10-8-13(15-6-4-3-5-7-15)12(9-14)11(2)16(10)17;/h8H,3-7H2,1-2H3;1H
InChIKeyZVCZLPSTNXPYPH-UHFFFAOYSA-N
XLogP2.22
TPSA53.97 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-1-oxido-4-piperidin-1-ylpyridin-1-ium-3-carbonitrile;hydrochloride?
The IUPAC name of 2,6-dimethyl-1-oxido-4-piperidin-1-ylpyridin-1-ium-3-carbonitrile;hydrochloride (CID 3064974) is 2,6-dimethyl-1-oxido-4-piperidin-1-ylpyridin-1-ium-3-carbonitrile;hydrochloride.
What is the SMILES notation for 2,6-dimethyl-1-oxido-4-piperidin-1-ylpyridin-1-ium-3-carbonitrile;hydrochloride?
The canonical SMILES for 2,6-dimethyl-1-oxido-4-piperidin-1-ylpyridin-1-ium-3-carbonitrile;hydrochloride is Cc1cc(N2CCCCC2)c(C#N)c(C)[n+]1[O-].Cl.
What is the InChIKey of 2,6-dimethyl-1-oxido-4-piperidin-1-ylpyridin-1-ium-3-carbonitrile;hydrochloride?
The InChIKey is ZVCZLPSTNXPYPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O.ClH/c1-10-8-13(15-6-4-3-5-7-15)12(9-14)11(2)16(10)17;/h8H,3-7H2,1-2H3;1H.
What are the key properties of 2,6-dimethyl-1-oxido-4-piperidin-1-ylpyridin-1-ium-3-carbonitrile;hydrochloride?
2,6-dimethyl-1-oxido-4-piperidin-1-ylpyridin-1-ium-3-carbonitrile;hydrochloride has a molecular weight of 267.76 g/mol, XLogP of 2.22, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-1-oxido-4-piperidin-1-ylpyridin-1-ium-3-carbonitrile;hydrochloride is sourced from PubChem (CID 3064974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).