1-(2-chloro-3-piperidin-1-ylpropoxy)-1-oxido-2H-pyridin-1-ium

C13H21ClN2O2 — CID 142669073

IUPAC1-(2-chloro-3-piperidin-1-ylpropoxy)-1-oxido-2H-pyridin-1-ium
SMILES[O-][N+]1(OCC(Cl)CN2CCCCC2)C=CC=CC1
InChIInChI=1S/C13H21ClN2O2/c14-13(11-15-7-3-1-4-8-15)12-18-16(17)9-5-2-6-10-16/h2,5-6,9,13H,1,3-4,7-8,10-12H2
InChIKeyCQYSVTVNVWBRFT-UHFFFAOYSA-N
MW272.78 g/mol
LogP2.41
Rot. Bonds5

About 1-(2-chloro-3-piperidin-1-ylpropoxy)-1-oxido-2H-pyridin-1-ium

1-(2-chloro-3-piperidin-1-ylpropoxy)-1-oxido-2H-pyridin-1-ium (PubChem CID 142669073) has the molecular formula C13H21ClN2O2 and a molecular weight of 272.78 g/mol. Its IUPAC name is 1-(2-chloro-3-piperidin-1-ylpropoxy)-1-oxido-2H-pyridin-1-ium.

Molecular Properties

Compound Name1-(2-chloro-3-piperidin-1-ylpropoxy)-1-oxido-2H-pyridin-1-ium
PubChem CID142669073
Molecular FormulaC13H21ClN2O2
Molecular Weight272.78 g/mol
Exact Mass272.13
IUPAC Name1-(2-chloro-3-piperidin-1-ylpropoxy)-1-oxido-2H-pyridin-1-ium
SMILES[O-][N+]1(OCC(Cl)CN2CCCCC2)C=CC=CC1
InChIInChI=1S/C13H21ClN2O2/c14-13(11-15-7-3-1-4-8-15)12-18-16(17)9-5-2-6-10-16/h2,5-6,9,13H,1,3-4,7-8,10-12H2
InChIKeyCQYSVTVNVWBRFT-UHFFFAOYSA-N
XLogP2.41
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.78
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-3-piperidin-1-ylpropoxy)-1-oxido-2H-pyridin-1-ium?
The IUPAC name of 1-(2-chloro-3-piperidin-1-ylpropoxy)-1-oxido-2H-pyridin-1-ium (CID 142669073) is 1-(2-chloro-3-piperidin-1-ylpropoxy)-1-oxido-2H-pyridin-1-ium.
What is the SMILES notation for 1-(2-chloro-3-piperidin-1-ylpropoxy)-1-oxido-2H-pyridin-1-ium?
The canonical SMILES for 1-(2-chloro-3-piperidin-1-ylpropoxy)-1-oxido-2H-pyridin-1-ium is [O-][N+]1(OCC(Cl)CN2CCCCC2)C=CC=CC1.
What is the InChIKey of 1-(2-chloro-3-piperidin-1-ylpropoxy)-1-oxido-2H-pyridin-1-ium?
The InChIKey is CQYSVTVNVWBRFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2O2/c14-13(11-15-7-3-1-4-8-15)12-18-16(17)9-5-2-6-10-16/h2,5-6,9,13H,1,3-4,7-8,10-12H2.
What are the key properties of 1-(2-chloro-3-piperidin-1-ylpropoxy)-1-oxido-2H-pyridin-1-ium?
1-(2-chloro-3-piperidin-1-ylpropoxy)-1-oxido-2H-pyridin-1-ium has a molecular weight of 272.78 g/mol, XLogP of 2.41, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-3-piperidin-1-ylpropoxy)-1-oxido-2H-pyridin-1-ium is sourced from PubChem (CID 142669073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).