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

C17H23N2O+ — CID 159043277

IUPAC1-(2,6-dimethylphenyl)-3-(3-methylimidazol-3-ium-1-yl)pentan-2-one
SMILESCCC(C(=O)Cc1c(C)cccc1C)n1cc[n+](C)c1
InChIInChI=1S/C17H23N2O/c1-5-16(19-10-9-18(4)12-19)17(20)11-15-13(2)7-6-8-14(15)3/h6-10,12,16H,5,11H2,1-4H3/q+1
InChIKeyJXZYFAOUNWBKMA-UHFFFAOYSA-N
MW271.38 g/mol
LogP2.69
Rot. Bonds5

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

1-(2,6-dimethylphenyl)-3-(3-methylimidazol-3-ium-1-yl)pentan-2-one (PubChem CID 159043277) has the molecular formula C17H23N2O+ and a molecular weight of 271.38 g/mol. Its IUPAC name is 1-(2,6-dimethylphenyl)-3-(3-methylimidazol-3-ium-1-yl)pentan-2-one.

Molecular Properties

Compound Name1-(2,6-dimethylphenyl)-3-(3-methylimidazol-3-ium-1-yl)pentan-2-one
PubChem CID159043277
Molecular FormulaC17H23N2O+
Molecular Weight271.38 g/mol
Exact Mass271.18
IUPAC Name1-(2,6-dimethylphenyl)-3-(3-methylimidazol-3-ium-1-yl)pentan-2-one
SMILESCCC(C(=O)Cc1c(C)cccc1C)n1cc[n+](C)c1
InChIInChI=1S/C17H23N2O/c1-5-16(19-10-9-18(4)12-19)17(20)11-15-13(2)7-6-8-14(15)3/h6-10,12,16H,5,11H2,1-4H3/q+1
InChIKeyJXZYFAOUNWBKMA-UHFFFAOYSA-N
XLogP2.69
TPSA25.88 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(2,6-dimethylphenyl)-3-(3-methylimidazol-3-ium-1-yl)pentan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-bromo-1-(2,6-dimethylphenyl)pentan-2-one
CID 158205017
3-bromo-1-(2,6-dimethylphenyl)pentan-2-one;cyclohexane;1-(2,6-dimethylphenyl)-3-piperidin-1-ylpentan-2-one;methane
CID 163866022
1-(2,6-dimethylphenyl)-3-[ethyl(propyl)amino]pentan-2-one
CID 157438997
1-(2,6-dimethylphenyl)-3-(1-methylpyrrolidin-1-ium-1-yl)pentan-2-one
CID 159106976
1-(2,6-dimethylphenyl)undecan-2-one
CID 115792441
1-(2,6-dimethylphenyl)-3-(1-methylpiperidin-1-ium-1-yl)pentan-2-one
CID 147604374
1-cyclopropyl-3-(2,6-dimethylphenyl)-1-hydroxypropan-2-one
CID 103455788
1-(2,6-dimethylphenyl)-3-(2,5-dimethylpyrazol-2-ium-1-yl)propan-2-one bromide
CID 159555879
1-(2,6-dimethylphenyl)-4-propoxybutan-2-one
CID 105123511
ethyl 2-[3-[3-(2,6-dimethylphenyl)-2-oxopropyl]imidazol-3-ium-1-yl]acetate bromide
CID 160973705
2-bromo-1-(2-chloro-6-methylphenyl)hexan-3-one
CID 66248813
4-amino-1-(2,6-dimethylphenyl)-5,5-dimethylhexan-2-one
CID 116608453

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylphenyl)-3-(3-methylimidazol-3-ium-1-yl)pentan-2-one?
The IUPAC name of 1-(2,6-dimethylphenyl)-3-(3-methylimidazol-3-ium-1-yl)pentan-2-one (CID 159043277) is 1-(2,6-dimethylphenyl)-3-(3-methylimidazol-3-ium-1-yl)pentan-2-one.
What is the SMILES notation for 1-(2,6-dimethylphenyl)-3-(3-methylimidazol-3-ium-1-yl)pentan-2-one?
The canonical SMILES for 1-(2,6-dimethylphenyl)-3-(3-methylimidazol-3-ium-1-yl)pentan-2-one is CCC(C(=O)Cc1c(C)cccc1C)n1cc[n+](C)c1.
What is the InChIKey of 1-(2,6-dimethylphenyl)-3-(3-methylimidazol-3-ium-1-yl)pentan-2-one?
The InChIKey is JXZYFAOUNWBKMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N2O/c1-5-16(19-10-9-18(4)12-19)17(20)11-15-13(2)7-6-8-14(15)3/h6-10,12,16H,5,11H2,1-4H3/q+1.
What are the key properties of 1-(2,6-dimethylphenyl)-3-(3-methylimidazol-3-ium-1-yl)pentan-2-one?
1-(2,6-dimethylphenyl)-3-(3-methylimidazol-3-ium-1-yl)pentan-2-one has a molecular weight of 271.38 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylphenyl)-3-(3-methylimidazol-3-ium-1-yl)pentan-2-one is sourced from PubChem (CID 159043277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).