1-oxido-4-[2-(2-phenylpiperidin-1-yl)ethyl]pyridin-1-ium

C18H22N2O — CID 67792728

IUPAC1-oxido-4-[2-(2-phenylpiperidin-1-yl)ethyl]pyridin-1-ium
SMILES[O-][n+]1ccc(CCN2CCCCC2c2ccccc2)cc1
InChIInChI=1S/C18H22N2O/c21-20-14-10-16(11-15-20)9-13-19-12-5-4-8-18(19)17-6-2-1-3-7-17/h1-3,6-7,10-11,14-15,18H,4-5,8-9,12-13H2
InChIKeyUCIMKUZARJGUSJ-UHFFFAOYSA-N
MW282.39 g/mol
LogP3.09
Rot. Bonds4

About 1-oxido-4-[2-(2-phenylpiperidin-1-yl)ethyl]pyridin-1-ium

1-oxido-4-[2-(2-phenylpiperidin-1-yl)ethyl]pyridin-1-ium (PubChem CID 67792728) has the molecular formula C18H22N2O and a molecular weight of 282.39 g/mol. Its IUPAC name is 1-oxido-4-[2-(2-phenylpiperidin-1-yl)ethyl]pyridin-1-ium.

Molecular Properties

Compound Name1-oxido-4-[2-(2-phenylpiperidin-1-yl)ethyl]pyridin-1-ium
PubChem CID67792728
Molecular FormulaC18H22N2O
Molecular Weight282.39 g/mol
Exact Mass282.17
IUPAC Name1-oxido-4-[2-(2-phenylpiperidin-1-yl)ethyl]pyridin-1-ium
SMILES[O-][n+]1ccc(CCN2CCCCC2c2ccccc2)cc1
InChIInChI=1S/C18H22N2O/c21-20-14-10-16(11-15-20)9-13-19-12-5-4-8-18(19)17-6-2-1-3-7-17/h1-3,6-7,10-11,14-15,18H,4-5,8-9,12-13H2
InChIKeyUCIMKUZARJGUSJ-UHFFFAOYSA-N
XLogP3.09
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-phenylpiperidin-1-yl)ethanamine
CID 69157822
1-butyl-2-phenylpiperidine
CID 10036306
3-[1-(2-phenylethyl)pyrrolidin-2-yl]pyridine
CID 91294184
1-ethyl-2-phenylazepane
CID 59678181
benzoic acid;3-(2-phenylpiperidin-1-yl)propan-1-ol;hydrochloride
CID 21153815
2-(2-phenylpiperidin-1-yl)acetic acid
CID 23201321
2-(2-chloroethyl)-1-(2-phenylethyl)piperidine
CID 63387052
[(2R)-1-(2-phenylethyl)piperidin-2-yl]methanol
CID 26457952
ethane;1-ethyl-2-phenylpyrrolidine
CID 177062481
2-phenyl-1-(piperidin-4-ylmethyl)piperidine
CID 120847720
1-methyl-2-phenylazepane
CID 23447707
1-[1-(2-phenylethyl)azepan-2-yl]propan-2-ol
CID 114338750

Frequently Asked Questions

What is the IUPAC name of 1-oxido-4-[2-(2-phenylpiperidin-1-yl)ethyl]pyridin-1-ium?
The IUPAC name of 1-oxido-4-[2-(2-phenylpiperidin-1-yl)ethyl]pyridin-1-ium (CID 67792728) is 1-oxido-4-[2-(2-phenylpiperidin-1-yl)ethyl]pyridin-1-ium.
What is the SMILES notation for 1-oxido-4-[2-(2-phenylpiperidin-1-yl)ethyl]pyridin-1-ium?
The canonical SMILES for 1-oxido-4-[2-(2-phenylpiperidin-1-yl)ethyl]pyridin-1-ium is [O-][n+]1ccc(CCN2CCCCC2c2ccccc2)cc1.
What is the InChIKey of 1-oxido-4-[2-(2-phenylpiperidin-1-yl)ethyl]pyridin-1-ium?
The InChIKey is UCIMKUZARJGUSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O/c21-20-14-10-16(11-15-20)9-13-19-12-5-4-8-18(19)17-6-2-1-3-7-17/h1-3,6-7,10-11,14-15,18H,4-5,8-9,12-13H2.
What are the key properties of 1-oxido-4-[2-(2-phenylpiperidin-1-yl)ethyl]pyridin-1-ium?
1-oxido-4-[2-(2-phenylpiperidin-1-yl)ethyl]pyridin-1-ium has a molecular weight of 282.39 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxido-4-[2-(2-phenylpiperidin-1-yl)ethyl]pyridin-1-ium is sourced from PubChem (CID 67792728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).