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

C13H22N2O2 — CID 142669072

IUPAC1-oxido-1-(3-piperidin-1-ylpropoxy)-2H-pyridin-1-ium
SMILES[O-][N+]1(OCCCN2CCCCC2)C=CC=CC1
InChIInChI=1S/C13H22N2O2/c16-15(11-5-2-6-12-15)17-13-7-10-14-8-3-1-4-9-14/h2,5-6,11H,1,3-4,7-10,12-13H2
InChIKeyWCEUGIVTXFIOEX-UHFFFAOYSA-N
MW238.33 g/mol
LogP2.19
Rot. Bonds5

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

1-oxido-1-(3-piperidin-1-ylpropoxy)-2H-pyridin-1-ium (PubChem CID 142669072) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is 1-oxido-1-(3-piperidin-1-ylpropoxy)-2H-pyridin-1-ium.

Molecular Properties

Compound Name1-oxido-1-(3-piperidin-1-ylpropoxy)-2H-pyridin-1-ium
PubChem CID142669072
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Name1-oxido-1-(3-piperidin-1-ylpropoxy)-2H-pyridin-1-ium
SMILES[O-][N+]1(OCCCN2CCCCC2)C=CC=CC1
InChIInChI=1S/C13H22N2O2/c16-15(11-5-2-6-12-15)17-13-7-10-14-8-3-1-4-9-14/h2,5-6,11H,1,3-4,7-10,12-13H2
InChIKeyWCEUGIVTXFIOEX-UHFFFAOYSA-N
XLogP2.19
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-oxido-1-(3-piperidin-1-ylpropoxy)-2H-pyridin-1-ium?
The IUPAC name of 1-oxido-1-(3-piperidin-1-ylpropoxy)-2H-pyridin-1-ium (CID 142669072) is 1-oxido-1-(3-piperidin-1-ylpropoxy)-2H-pyridin-1-ium.
What is the SMILES notation for 1-oxido-1-(3-piperidin-1-ylpropoxy)-2H-pyridin-1-ium?
The canonical SMILES for 1-oxido-1-(3-piperidin-1-ylpropoxy)-2H-pyridin-1-ium is [O-][N+]1(OCCCN2CCCCC2)C=CC=CC1.
What is the InChIKey of 1-oxido-1-(3-piperidin-1-ylpropoxy)-2H-pyridin-1-ium?
The InChIKey is WCEUGIVTXFIOEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2/c16-15(11-5-2-6-12-15)17-13-7-10-14-8-3-1-4-9-14/h2,5-6,11H,1,3-4,7-10,12-13H2.
What are the key properties of 1-oxido-1-(3-piperidin-1-ylpropoxy)-2H-pyridin-1-ium?
1-oxido-1-(3-piperidin-1-ylpropoxy)-2H-pyridin-1-ium has a molecular weight of 238.33 g/mol, XLogP of 2.19, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxido-1-(3-piperidin-1-ylpropoxy)-2H-pyridin-1-ium is sourced from PubChem (CID 142669072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).