1-phenyl-2-pyridin-1-ium-1-ylpropan-1-one perchlorate

C14H14ClNO5 — CID 14709348

IUPAC1-phenyl-2-pyridin-1-ium-1-ylpropan-1-one perchlorate
SMILESCC(C(=O)c1ccccc1)[n+]1ccccc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C14H14NO.ClHO4/c1-12(15-10-6-3-7-11-15)14(16)13-8-4-2-5-9-13;2-1(3,4)5/h2-12H,1H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyXFYRQNUFSVIISW-UHFFFAOYSA-M
MW311.72 g/mol
LogP-2.34
Rot. Bonds3

About 1-phenyl-2-pyridin-1-ium-1-ylpropan-1-one perchlorate

1-phenyl-2-pyridin-1-ium-1-ylpropan-1-one perchlorate (PubChem CID 14709348) has the molecular formula C14H14ClNO5 and a molecular weight of 311.72 g/mol. Its IUPAC name is 1-phenyl-2-pyridin-1-ium-1-ylpropan-1-one perchlorate.

Molecular Properties

Compound Name1-phenyl-2-pyridin-1-ium-1-ylpropan-1-one perchlorate
PubChem CID14709348
Molecular FormulaC14H14ClNO5
Molecular Weight311.72 g/mol
Exact Mass311.06
IUPAC Name1-phenyl-2-pyridin-1-ium-1-ylpropan-1-one perchlorate
SMILESCC(C(=O)c1ccccc1)[n+]1ccccc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C14H14NO.ClHO4/c1-12(15-10-6-3-7-11-15)14(16)13-8-4-2-5-9-13;2-1(3,4)5/h2-12H,1H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyXFYRQNUFSVIISW-UHFFFAOYSA-M
XLogP-2.34
TPSA113.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.72
LogP ≤ 5-2.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromophenyl)-2-pyridin-1-ium-1-ylpropan-1-one;bromide;hydrate
CID 44721827
ethyl 1-(1-oxo-1-phenylpropan-2-yl)pyridin-1-ium-3-carboxylate
CID 44723257
N-[1-[1-(4-chlorophenyl)-1-oxopropan-2-yl]pyridin-1-ium-3-yl]benzamide;bromide;hydrate
CID 45050777
2-methyl-3-oxo-3-phenylpropanoate
CID 23290395
(2S,3S)-3-(2-chlorophenyl)-3-hydroxy-2-methyl-1-phenylpropan-1-one
CID 11846439
1-phenyl-2-(2-pyridin-2-ylpyridin-1-ium-1-yl)propan-1-one bromide
CID 172549292
1-(4-bromophenyl)-2-(3-bromopyridin-1-ium-1-yl)propan-1-one;hydrate;hydrobromide
CID 126959424
2-bromo-1-phenylpropan-1-one;ethane
CID 91095802
2,3-dibenzoyl-1,4-diphenylbutane-1,4-dione
CID 4277936
(2E)-2-(hydroxymethylidene)-4-oxo-4-phenyl-3-pyridin-1-ium-1-ylbutanal
CID 134844372
butane-2,3-diol;diphenylmethanone
CID 175235923
(2S)-2-methyl-3-oxo-3-phenylpropanal
CID 93475619

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-pyridin-1-ium-1-ylpropan-1-one perchlorate?
The IUPAC name of 1-phenyl-2-pyridin-1-ium-1-ylpropan-1-one perchlorate (CID 14709348) is 1-phenyl-2-pyridin-1-ium-1-ylpropan-1-one perchlorate.
What is the SMILES notation for 1-phenyl-2-pyridin-1-ium-1-ylpropan-1-one perchlorate?
The canonical SMILES for 1-phenyl-2-pyridin-1-ium-1-ylpropan-1-one perchlorate is CC(C(=O)c1ccccc1)[n+]1ccccc1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 1-phenyl-2-pyridin-1-ium-1-ylpropan-1-one perchlorate?
The InChIKey is XFYRQNUFSVIISW-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H14NO.ClHO4/c1-12(15-10-6-3-7-11-15)14(16)13-8-4-2-5-9-13;2-1(3,4)5/h2-12H,1H3;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 1-phenyl-2-pyridin-1-ium-1-ylpropan-1-one perchlorate?
1-phenyl-2-pyridin-1-ium-1-ylpropan-1-one perchlorate has a molecular weight of 311.72 g/mol, XLogP of -2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-pyridin-1-ium-1-ylpropan-1-one perchlorate is sourced from PubChem (CID 14709348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).