1-oxido-2-(1-pyridin-2-ylethyl)pyridin-1-ium

C12H12N2O — CID 90911771

IUPAC1-oxido-2-(1-pyridin-2-ylethyl)pyridin-1-ium
SMILESCC(c1ccccn1)c1cccc[n+]1[O-]
InChIInChI=1S/C12H12N2O/c1-10(11-6-2-4-8-13-11)12-7-3-5-9-14(12)15/h2-10H,1H3
InChIKeyMAVNVDPJZDKLBC-UHFFFAOYSA-N
MW200.24 g/mol
LogP1.87
Rot. Bonds2

About 1-oxido-2-(1-pyridin-2-ylethyl)pyridin-1-ium

1-oxido-2-(1-pyridin-2-ylethyl)pyridin-1-ium (PubChem CID 90911771) has the molecular formula C12H12N2O and a molecular weight of 200.24 g/mol. Its IUPAC name is 1-oxido-2-(1-pyridin-2-ylethyl)pyridin-1-ium.

Molecular Properties

Compound Name1-oxido-2-(1-pyridin-2-ylethyl)pyridin-1-ium
PubChem CID90911771
Molecular FormulaC12H12N2O
Molecular Weight200.24 g/mol
Exact Mass200.09
IUPAC Name1-oxido-2-(1-pyridin-2-ylethyl)pyridin-1-ium
SMILESCC(c1ccccn1)c1cccc[n+]1[O-]
InChIInChI=1S/C12H12N2O/c1-10(11-6-2-4-8-13-11)12-7-3-5-9-14(12)15/h2-10H,1H3
InChIKeyMAVNVDPJZDKLBC-UHFFFAOYSA-N
XLogP1.87
TPSA39.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 51.87
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

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CID 143899083
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2-[(2R)-3-methylbutan-2-yl]pyridine
CID 26793118
ethane;2-methylpropane;2-propan-2-ylpyridine
CID 160963174
1-pyridin-2-yl-N,N-bis(1-pyridin-2-ylethyl)ethanamine
CID 15806675
2-[(1R)-1-[(1R)-1-pyridin-2-ylethyl]sulfanylethyl]pyridine
CID 15893453
(1S)-1-pyridin-2-ylethanol;hydrochloride
CID 71757448
(1-oxidopyridin-1-ium-2-yl)-(2-pyridin-2-ylethoxy)methanol
CID 56997224
2-(dipyridin-2-ylmethyl)pyridine
CID 10332212
(1S)-2-methyl-1-pyridin-2-ylpropan-1-ol
CID 51670363
(3R)-3-pyridin-2-ylbutan-2-amine
CID 140704268
(1S,2S)-1-pyridin-2-ylpropane-1,2-diol
CID 28766943

Frequently Asked Questions

What is the IUPAC name of 1-oxido-2-(1-pyridin-2-ylethyl)pyridin-1-ium?
The IUPAC name of 1-oxido-2-(1-pyridin-2-ylethyl)pyridin-1-ium (CID 90911771) is 1-oxido-2-(1-pyridin-2-ylethyl)pyridin-1-ium.
What is the SMILES notation for 1-oxido-2-(1-pyridin-2-ylethyl)pyridin-1-ium?
The canonical SMILES for 1-oxido-2-(1-pyridin-2-ylethyl)pyridin-1-ium is CC(c1ccccn1)c1cccc[n+]1[O-].
What is the InChIKey of 1-oxido-2-(1-pyridin-2-ylethyl)pyridin-1-ium?
The InChIKey is MAVNVDPJZDKLBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O/c1-10(11-6-2-4-8-13-11)12-7-3-5-9-14(12)15/h2-10H,1H3.
What are the key properties of 1-oxido-2-(1-pyridin-2-ylethyl)pyridin-1-ium?
1-oxido-2-(1-pyridin-2-ylethyl)pyridin-1-ium has a molecular weight of 200.24 g/mol, XLogP of 1.87, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxido-2-(1-pyridin-2-ylethyl)pyridin-1-ium is sourced from PubChem (CID 90911771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).