1-[4-(dimethylamino)pyridin-1-ium-1-yl]-5-hydroxypentan-1-one

C12H19N2O2+ — CID 135023880

IUPAC1-[4-(dimethylamino)pyridin-1-ium-1-yl]-5-hydroxypentan-1-one
SMILESCN(C)c1cc[n+](C(=O)CCCCO)cc1
InChIInChI=1S/C12H19N2O2/c1-13(2)11-6-8-14(9-7-11)12(16)5-3-4-10-15/h6-9,15H,3-5,10H2,1-2H3/q+1
InChIKeyRIELYKKLKVFGBQ-UHFFFAOYSA-N
MW223.30 g/mol
LogP0.84
Rot. Bonds5

About 1-[4-(dimethylamino)pyridin-1-ium-1-yl]-5-hydroxypentan-1-one

1-[4-(dimethylamino)pyridin-1-ium-1-yl]-5-hydroxypentan-1-one (PubChem CID 135023880) has the molecular formula C12H19N2O2+ and a molecular weight of 223.30 g/mol. Its IUPAC name is 1-[4-(dimethylamino)pyridin-1-ium-1-yl]-5-hydroxypentan-1-one.

Molecular Properties

Compound Name1-[4-(dimethylamino)pyridin-1-ium-1-yl]-5-hydroxypentan-1-one
PubChem CID135023880
Molecular FormulaC12H19N2O2+
Molecular Weight223.30 g/mol
Exact Mass223.14
IUPAC Name1-[4-(dimethylamino)pyridin-1-ium-1-yl]-5-hydroxypentan-1-one
SMILESCN(C)c1cc[n+](C(=O)CCCCO)cc1
InChIInChI=1S/C12H19N2O2/c1-13(2)11-6-8-14(9-7-11)12(16)5-3-4-10-15/h6-9,15H,3-5,10H2,1-2H3/q+1
InChIKeyRIELYKKLKVFGBQ-UHFFFAOYSA-N
XLogP0.84
TPSA44.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_het_A(9)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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
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
N-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-5-hydroxypentanamide
CID 79191359
4-(dimethylamino)-N,N-diphenylpyridin-1-ium-1-carboxamide
CID 5230750
benzyl 4-(dimethylamino)pyridin-1-ium-1-carboxylate
CID 10661363
[4-(dimethylamino)pyridin-1-ium-1-yl]-naphthalen-1-ylmethanone chloride
CID 10757535
N'-[3-[4-(dimethylamino)phenyl]propanoyl]-4-hydroxybutanehydrazide
CID 166378581
[(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
2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N,N-diphenylacetamide
CID 3165547
2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-(4-fluorophenyl)ethanone
CID 8865368

Frequently Asked Questions

What is the IUPAC name of 1-[4-(dimethylamino)pyridin-1-ium-1-yl]-5-hydroxypentan-1-one?
The IUPAC name of 1-[4-(dimethylamino)pyridin-1-ium-1-yl]-5-hydroxypentan-1-one (CID 135023880) is 1-[4-(dimethylamino)pyridin-1-ium-1-yl]-5-hydroxypentan-1-one.
What is the SMILES notation for 1-[4-(dimethylamino)pyridin-1-ium-1-yl]-5-hydroxypentan-1-one?
The canonical SMILES for 1-[4-(dimethylamino)pyridin-1-ium-1-yl]-5-hydroxypentan-1-one is CN(C)c1cc[n+](C(=O)CCCCO)cc1.
What is the InChIKey of 1-[4-(dimethylamino)pyridin-1-ium-1-yl]-5-hydroxypentan-1-one?
The InChIKey is RIELYKKLKVFGBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N2O2/c1-13(2)11-6-8-14(9-7-11)12(16)5-3-4-10-15/h6-9,15H,3-5,10H2,1-2H3/q+1.
What are the key properties of 1-[4-(dimethylamino)pyridin-1-ium-1-yl]-5-hydroxypentan-1-one?
1-[4-(dimethylamino)pyridin-1-ium-1-yl]-5-hydroxypentan-1-one has a molecular weight of 223.30 g/mol, XLogP of 0.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dimethylamino)pyridin-1-ium-1-yl]-5-hydroxypentan-1-one is sourced from PubChem (CID 135023880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).