2-phenyl-2-pyridin-1-ium-1-yloxypropanal

C14H14NO2+ — CID 14787563

IUPAC2-phenyl-2-pyridin-1-ium-1-yloxypropanal
SMILESCC(C=O)(O[n+]1ccccc1)c1ccccc1
InChIInChI=1S/C14H14NO2/c1-14(12-16,13-8-4-2-5-9-13)17-15-10-6-3-7-11-15/h2-12H,1H3/q+1
InChIKeyGWCIEMVCPYYRAD-UHFFFAOYSA-N
MW228.27 g/mol
LogP1.52
Rot. Bonds4

About 2-phenyl-2-pyridin-1-ium-1-yloxypropanal

2-phenyl-2-pyridin-1-ium-1-yloxypropanal (PubChem CID 14787563) has the molecular formula C14H14NO2+ and a molecular weight of 228.27 g/mol. Its IUPAC name is 2-phenyl-2-pyridin-1-ium-1-yloxypropanal.

Molecular Properties

Compound Name2-phenyl-2-pyridin-1-ium-1-yloxypropanal
PubChem CID14787563
Molecular FormulaC14H14NO2+
Molecular Weight228.27 g/mol
Exact Mass228.10
IUPAC Name2-phenyl-2-pyridin-1-ium-1-yloxypropanal
SMILESCC(C=O)(O[n+]1ccccc1)c1ccccc1
InChIInChI=1S/C14H14NO2/c1-14(12-16,13-8-4-2-5-9-13)17-15-10-6-3-7-11-15/h2-12H,1H3/q+1
InChIKeyGWCIEMVCPYYRAD-UHFFFAOYSA-N
XLogP1.52
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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2,2-diphenylpropanedial
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2-methyl-2-phenylbutanal;hydrochloride
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ethyl formate;2-methylbutan-2-ylbenzene
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pyridin-1-ium-1-ylmethyl (2R)-2-hydroxy-2-phenylpropanoate
CID 140699123
(2S)-2-trityloxypropanal
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2-phenyl-2-phenylsulfanylpropanal
CID 11042917
2-(2,3,4,5,6-pentamethylphenyl)-2-phenylpropanal
CID 173351548
2-ethyl-2-methyl-3,3-diphenylbutanal
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(2R)-2-amino-2-chloro-2-phenylacetaldehyde;hydrochloride
CID 18642349

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-2-pyridin-1-ium-1-yloxypropanal?
The IUPAC name of 2-phenyl-2-pyridin-1-ium-1-yloxypropanal (CID 14787563) is 2-phenyl-2-pyridin-1-ium-1-yloxypropanal.
What is the SMILES notation for 2-phenyl-2-pyridin-1-ium-1-yloxypropanal?
The canonical SMILES for 2-phenyl-2-pyridin-1-ium-1-yloxypropanal is CC(C=O)(O[n+]1ccccc1)c1ccccc1.
What is the InChIKey of 2-phenyl-2-pyridin-1-ium-1-yloxypropanal?
The InChIKey is GWCIEMVCPYYRAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14NO2/c1-14(12-16,13-8-4-2-5-9-13)17-15-10-6-3-7-11-15/h2-12H,1H3/q+1.
What are the key properties of 2-phenyl-2-pyridin-1-ium-1-yloxypropanal?
2-phenyl-2-pyridin-1-ium-1-yloxypropanal has a molecular weight of 228.27 g/mol, XLogP of 1.52, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-2-pyridin-1-ium-1-yloxypropanal is sourced from PubChem (CID 14787563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).