1-[4-(dimethylamino)pyridin-1-ium-1-yl]-2,2-dimethylpropan-1-one

C12H19N2O+ — CID 159945790

IUPAC1-[4-(dimethylamino)pyridin-1-ium-1-yl]-2,2-dimethylpropan-1-one
SMILESCN(C)c1cc[n+](C(=O)C(C)(C)C)cc1
InChIInChI=1S/C12H19N2O/c1-12(2,3)11(15)14-8-6-10(7-9-14)13(4)5/h6-9H,1-5H3/q+1
InChIKeyPDMDPWNIAREHMT-UHFFFAOYSA-N
MW207.30 g/mol
LogP1.73
Rot. Bonds1

About 1-[4-(dimethylamino)pyridin-1-ium-1-yl]-2,2-dimethylpropan-1-one

1-[4-(dimethylamino)pyridin-1-ium-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 159945790) has the molecular formula C12H19N2O+ and a molecular weight of 207.30 g/mol. Its IUPAC name is 1-[4-(dimethylamino)pyridin-1-ium-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[4-(dimethylamino)pyridin-1-ium-1-yl]-2,2-dimethylpropan-1-one
PubChem CID159945790
Molecular FormulaC12H19N2O+
Molecular Weight207.30 g/mol
Exact Mass207.15
IUPAC Name1-[4-(dimethylamino)pyridin-1-ium-1-yl]-2,2-dimethylpropan-1-one
SMILESCN(C)c1cc[n+](C(=O)C(C)(C)C)cc1
InChIInChI=1S/C12H19N2O/c1-12(2,3)11(15)14-8-6-10(7-9-14)13(4)5/h6-9H,1-5H3/q+1
InChIKeyPDMDPWNIAREHMT-UHFFFAOYSA-N
XLogP1.73
TPSA24.19 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.30
LogP ≤ 51.73
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]propan-1-one
CID 139730624
4-(dimethylamino)-N,N-diphenylpyridin-1-ium-1-carboxamide
CID 5230750
1-[4-(dimethylamino)pyridin-1-ium-1-yl]-5-hydroxypentan-1-one
CID 135023880
[(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)pyridin-1-ium-1-carboximidate
CID 151112882
(3S)-5-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-methyl-5-oxopentanoate
CID 10354729
benzyl 4-(dimethylamino)pyridin-1-ium-1-carboxylate
CID 10661363
[4-(dimethylamino)pyridin-1-ium-1-yl]-naphthalen-1-ylmethanone chloride
CID 10757535
methyl 4-(dimethylamino)pyridin-1-ium-1-carboxylate;tetraphenylboranuide
CID 14816794
4-(dimethylamino)benzoic acid;hydrochloride
CID 67236590
1-[bromo(difluoro)methyl]-N,N-dimethylpyridin-1-ium-4-amine
CID 10882126

Frequently Asked Questions

What is the IUPAC name of 1-[4-(dimethylamino)pyridin-1-ium-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[4-(dimethylamino)pyridin-1-ium-1-yl]-2,2-dimethylpropan-1-one (CID 159945790) is 1-[4-(dimethylamino)pyridin-1-ium-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[4-(dimethylamino)pyridin-1-ium-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[4-(dimethylamino)pyridin-1-ium-1-yl]-2,2-dimethylpropan-1-one is CN(C)c1cc[n+](C(=O)C(C)(C)C)cc1.
What is the InChIKey of 1-[4-(dimethylamino)pyridin-1-ium-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is PDMDPWNIAREHMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N2O/c1-12(2,3)11(15)14-8-6-10(7-9-14)13(4)5/h6-9H,1-5H3/q+1.
What are the key properties of 1-[4-(dimethylamino)pyridin-1-ium-1-yl]-2,2-dimethylpropan-1-one?
1-[4-(dimethylamino)pyridin-1-ium-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 207.30 g/mol, XLogP of 1.73, 1 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]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 159945790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).