1-(2,6-dimethylphenyl)-3-(1-methylpyrrolidin-1-ium-1-yl)pentan-2-one

C18H28NO+ — CID 159106976

IUPAC1-(2,6-dimethylphenyl)-3-(1-methylpyrrolidin-1-ium-1-yl)pentan-2-one
SMILESCCC(C(=O)Cc1c(C)cccc1C)[N+]1(C)CCCC1
InChIInChI=1S/C18H28NO/c1-5-17(19(4)11-6-7-12-19)18(20)13-16-14(2)9-8-10-15(16)3/h8-10,17H,5-7,11-13H2,1-4H3/q+1
InChIKeyKDZVZHGFNMNYDM-UHFFFAOYSA-N
MW274.43 g/mol
LogP3.43
Rot. Bonds5

About 1-(2,6-dimethylphenyl)-3-(1-methylpyrrolidin-1-ium-1-yl)pentan-2-one

1-(2,6-dimethylphenyl)-3-(1-methylpyrrolidin-1-ium-1-yl)pentan-2-one (PubChem CID 159106976) has the molecular formula C18H28NO+ and a molecular weight of 274.43 g/mol. Its IUPAC name is 1-(2,6-dimethylphenyl)-3-(1-methylpyrrolidin-1-ium-1-yl)pentan-2-one.

Molecular Properties

Compound Name1-(2,6-dimethylphenyl)-3-(1-methylpyrrolidin-1-ium-1-yl)pentan-2-one
PubChem CID159106976
Molecular FormulaC18H28NO+
Molecular Weight274.43 g/mol
Exact Mass274.22
IUPAC Name1-(2,6-dimethylphenyl)-3-(1-methylpyrrolidin-1-ium-1-yl)pentan-2-one
SMILESCCC(C(=O)Cc1c(C)cccc1C)[N+]1(C)CCCC1
InChIInChI=1S/C18H28NO/c1-5-17(19(4)11-6-7-12-19)18(20)13-16-14(2)9-8-10-15(16)3/h8-10,17H,5-7,11-13H2,1-4H3/q+1
InChIKeyKDZVZHGFNMNYDM-UHFFFAOYSA-N
XLogP3.43
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.43
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-(2,6-dimethylphenyl)-3-(1-methylpiperidin-1-ium-1-yl)pentan-2-one
CID 147604374
chlorosilver;bis(1-(2,6-dimethylphenyl)-3-(1-ethylpyrrolidin-1-ium-1-yl)pentan-2-one);methane;chloride;iodide;hydrate
CID 159806132
1-(2,6-dimethylphenyl)-3-(1-ethylpiperidin-1-ium-1-yl)hexan-2-one;(3S)-1-(2,6-dimethylphenyl)-3-(1-ethylpiperidin-1-ium-1-yl)hexan-2-one;(3R)-1-(2,6-dimethylphenyl)-3-(1-ethylpiperidin-1-ium-1-yl)hexan-2-one;1-(2,6-dimethylphenyl)-3-(1-propylpiperidin-1-ium-1-yl)pentan-2-one;(3S)-1-(2,6-dimethylphenyl)-3-(1-propylpiperidin-1-ium-1-yl)pentan-2-one;(3R)-1-(2,6-dimethylphenyl)-3-(1-propylpiperidin-1-ium-1-yl)pentan-2-one;hexakis(yttrium)
CID 158669202
4-[[1-[1-(2,6-dimethylphenyl)-2-oxopentan-3-yl]piperidin-1-ium-1-yl]methyl]benzonitrile;yttrium
CID 159999633
1-(2,6-dimethylphenyl)-3-[1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-1-ium-1-yl]pentan-2-one bromide
CID 159046418
1-(2,6-dimethylphenyl)-3-(1-methylpyrrolidin-1-ium-1-yl)butan-2-one;1-(2,6-dimethylphenyl)-3-pyrrolidin-1-ylbutan-2-one;methane;iodide
CID 158814047
3-bromo-1-(2,6-dimethylphenyl)pentan-2-one
CID 158205017
1-cyclopropyl-3-(2,6-dimethylphenyl)-1-hydroxypropan-2-one
CID 103455788
1-(2,6-dimethylphenyl)-3-[ethyl(propyl)amino]pentan-2-one
CID 157438997
3-bromo-1-(2,6-dimethylphenyl)pentan-2-one;cyclohexane;1-(2,6-dimethylphenyl)-3-piperidin-1-ylpentan-2-one;methane
CID 163866022
1-cyclohexyl-3-(2,6-dimethylphenyl)-1-methoxypropan-2-one
CID 116751104
1-(2,6-dimethylphenyl)-3-(3-methylimidazol-3-ium-1-yl)pentan-2-one
CID 159043277

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylphenyl)-3-(1-methylpyrrolidin-1-ium-1-yl)pentan-2-one?
The IUPAC name of 1-(2,6-dimethylphenyl)-3-(1-methylpyrrolidin-1-ium-1-yl)pentan-2-one (CID 159106976) is 1-(2,6-dimethylphenyl)-3-(1-methylpyrrolidin-1-ium-1-yl)pentan-2-one.
What is the SMILES notation for 1-(2,6-dimethylphenyl)-3-(1-methylpyrrolidin-1-ium-1-yl)pentan-2-one?
The canonical SMILES for 1-(2,6-dimethylphenyl)-3-(1-methylpyrrolidin-1-ium-1-yl)pentan-2-one is CCC(C(=O)Cc1c(C)cccc1C)[N+]1(C)CCCC1.
What is the InChIKey of 1-(2,6-dimethylphenyl)-3-(1-methylpyrrolidin-1-ium-1-yl)pentan-2-one?
The InChIKey is KDZVZHGFNMNYDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28NO/c1-5-17(19(4)11-6-7-12-19)18(20)13-16-14(2)9-8-10-15(16)3/h8-10,17H,5-7,11-13H2,1-4H3/q+1.
What are the key properties of 1-(2,6-dimethylphenyl)-3-(1-methylpyrrolidin-1-ium-1-yl)pentan-2-one?
1-(2,6-dimethylphenyl)-3-(1-methylpyrrolidin-1-ium-1-yl)pentan-2-one has a molecular weight of 274.43 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylphenyl)-3-(1-methylpyrrolidin-1-ium-1-yl)pentan-2-one is sourced from PubChem (CID 159106976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).