1-[4-(dimethylamino)pyridin-1-ium-1-yl]propan-1-one

C10H15N2O+ — CID 139730624

IUPAC1-[4-(dimethylamino)pyridin-1-ium-1-yl]propan-1-one
SMILESCCC(=O)[n+]1ccc(N(C)C)cc1
InChIInChI=1S/C10H15N2O/c1-4-10(13)12-7-5-9(6-8-12)11(2)3/h5-8H,4H2,1-3H3/q+1
InChIKeyIWBAFOFFCDEQAF-UHFFFAOYSA-N
MW179.24 g/mol
LogP1.09
Rot. Bonds2

About 1-[4-(dimethylamino)pyridin-1-ium-1-yl]propan-1-one

1-[4-(dimethylamino)pyridin-1-ium-1-yl]propan-1-one (PubChem CID 139730624) has the molecular formula C10H15N2O+ and a molecular weight of 179.24 g/mol. Its IUPAC name is 1-[4-(dimethylamino)pyridin-1-ium-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-(dimethylamino)pyridin-1-ium-1-yl]propan-1-one
PubChem CID139730624
Molecular FormulaC10H15N2O+
Molecular Weight179.24 g/mol
Exact Mass179.12
IUPAC Name1-[4-(dimethylamino)pyridin-1-ium-1-yl]propan-1-one
SMILESCCC(=O)[n+]1ccc(N(C)C)cc1
InChIInChI=1S/C10H15N2O/c1-4-10(13)12-7-5-9(6-8-12)11(2)3/h5-8H,4H2,1-3H3/q+1
InChIKeyIWBAFOFFCDEQAF-UHFFFAOYSA-N
XLogP1.09
TPSA24.19 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.24
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_het_A(9)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-[4-(dimethylamino)pyridin-1-ium-1-yl]-5-hydroxypentan-1-one
CID 135023880
1-[4-(dimethylamino)pyridin-1-ium-1-yl]-2,2-dimethylpropan-1-one
CID 159945790
(3S)-5-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-methyl-5-oxopentanoate
CID 10354729
4-(dimethylamino)-N,N-diphenylpyridin-1-ium-1-carboxamide
CID 5230750
2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-(4-fluorophenyl)ethanone
CID 8865368
benzyl 4-(dimethylamino)pyridin-1-ium-1-carboxylate
CID 10661363
[4-(dimethylamino)pyridin-1-ium-1-yl]-naphthalen-1-ylmethanone chloride
CID 10757535
1-ethyl-N,N-dimethylpyridin-1-ium-4-amine chloride
CID 15935242
[(2S)-1-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-oxopropan-2-yl]carbamic acid
CID 10354137
[4-(dimethylamino)pyridin-1-ium-1-yl]-(4-methoxyphenyl)methanone
CID 10637436
4-(dimethylamino)-N-(3-fluorophenyl)-N-phenylpyridin-1-ium-1-carboxamide
CID 66911230
1-[4-(dimethylamino)phenyl]ethanone;pentan-3-one
CID 161487029

Frequently Asked Questions

What is the IUPAC name of 1-[4-(dimethylamino)pyridin-1-ium-1-yl]propan-1-one?
The IUPAC name of 1-[4-(dimethylamino)pyridin-1-ium-1-yl]propan-1-one (CID 139730624) is 1-[4-(dimethylamino)pyridin-1-ium-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-(dimethylamino)pyridin-1-ium-1-yl]propan-1-one?
The canonical SMILES for 1-[4-(dimethylamino)pyridin-1-ium-1-yl]propan-1-one is CCC(=O)[n+]1ccc(N(C)C)cc1.
What is the InChIKey of 1-[4-(dimethylamino)pyridin-1-ium-1-yl]propan-1-one?
The InChIKey is IWBAFOFFCDEQAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N2O/c1-4-10(13)12-7-5-9(6-8-12)11(2)3/h5-8H,4H2,1-3H3/q+1.
What are the key properties of 1-[4-(dimethylamino)pyridin-1-ium-1-yl]propan-1-one?
1-[4-(dimethylamino)pyridin-1-ium-1-yl]propan-1-one has a molecular weight of 179.24 g/mol, XLogP of 1.09, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dimethylamino)pyridin-1-ium-1-yl]propan-1-one is sourced from PubChem (CID 139730624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).