1-(4-methylphenyl)-2-[3-[2-(4-methylphenyl)-2-oxoethyl]imidazol-3-ium-1-yl]ethanone

C21H21N2O2+ — CID 10409474

IUPAC1-(4-methylphenyl)-2-[3-[2-(4-methylphenyl)-2-oxoethyl]imidazol-3-ium-1-yl]ethanone
SMILESCc1ccc(C(=O)Cn2cc[n+](CC(=O)c3ccc(C)cc3)c2)cc1
InChIInChI=1S/C21H21N2O2/c1-16-3-7-18(8-4-16)20(24)13-22-11-12-23(15-22)14-21(25)19-9-5-17(2)6-10-19/h3-12,15H,13-14H2,1-2H3/q+1
InChIKeyZAXXRGMLOKAACO-UHFFFAOYSA-N
MW333.41 g/mol
LogP3.16
Rot. Bonds6

About 1-(4-methylphenyl)-2-[3-[2-(4-methylphenyl)-2-oxoethyl]imidazol-3-ium-1-yl]ethanone

1-(4-methylphenyl)-2-[3-[2-(4-methylphenyl)-2-oxoethyl]imidazol-3-ium-1-yl]ethanone (PubChem CID 10409474) has the molecular formula C21H21N2O2+ and a molecular weight of 333.41 g/mol. Its IUPAC name is 1-(4-methylphenyl)-2-[3-[2-(4-methylphenyl)-2-oxoethyl]imidazol-3-ium-1-yl]ethanone.

Molecular Properties

Compound Name1-(4-methylphenyl)-2-[3-[2-(4-methylphenyl)-2-oxoethyl]imidazol-3-ium-1-yl]ethanone
PubChem CID10409474
Molecular FormulaC21H21N2O2+
Molecular Weight333.41 g/mol
Exact Mass333.16
IUPAC Name1-(4-methylphenyl)-2-[3-[2-(4-methylphenyl)-2-oxoethyl]imidazol-3-ium-1-yl]ethanone
SMILESCc1ccc(C(=O)Cn2cc[n+](CC(=O)c3ccc(C)cc3)c2)cc1
InChIInChI=1S/C21H21N2O2/c1-16-3-7-18(8-4-16)20(24)13-22-11-12-23(15-22)14-21(25)19-9-5-17(2)6-10-19/h3-12,15H,13-14H2,1-2H3/q+1
InChIKeyZAXXRGMLOKAACO-UHFFFAOYSA-N
XLogP3.16
TPSA42.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-fluorophenyl)-2-[3-[2-(4-fluorophenyl)-2-oxoethyl]imidazol-3-ium-1-yl]ethanone
CID 10409918
2-(3-phenacylimidazol-3-ium-1-yl)-1-phenylethanone bromide
CID 10385378
ethyl 6-[3-[2-(4-methylphenyl)-2-oxoethyl]imidazol-3-ium-1-yl]hexanoate
CID 11441629
2-(2,3-dimethylimidazol-3-ium-1-yl)-1-(4-methylphenyl)ethanone
CID 26723132
2-[3-(2-oxo-2-thiophen-2-ylethyl)imidazol-3-ium-1-yl]-1-phenylethanone bromide
CID 87925530
1-[4-(aminomethyl)phenyl]-2-(3-methylimidazol-3-ium-1-yl)ethanone bromide
CID 174261434
1-(3-chlorophenyl)-2-[3-[2-(3-methoxyphenyl)-2-oxoethyl]imidazol-3-ium-1-yl]ethanone
CID 87987175
2-(3-benzylimidazol-3-ium-1-yl)-1-phenylethanone chloride
CID 87584554
ethyl 2-[3-[2-(4-methylphenyl)-2-oxoethyl]imidazol-3-ium-1-yl]hexanoate
CID 87585426
2-(3-methylimidazol-3-ium-1-yl)-1-[4-(trifluoromethyl)phenyl]ethanone
CID 155817951
1-(4-bromophenyl)-2-(4-methylpyridin-1-ium-1-yl)ethanone bromide
CID 14913611
2-(3-methylimidazol-3-ium-1-yl)-1-(4-propoxyphenyl)ethanone
CID 54283838

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-2-[3-[2-(4-methylphenyl)-2-oxoethyl]imidazol-3-ium-1-yl]ethanone?
The IUPAC name of 1-(4-methylphenyl)-2-[3-[2-(4-methylphenyl)-2-oxoethyl]imidazol-3-ium-1-yl]ethanone (CID 10409474) is 1-(4-methylphenyl)-2-[3-[2-(4-methylphenyl)-2-oxoethyl]imidazol-3-ium-1-yl]ethanone.
What is the SMILES notation for 1-(4-methylphenyl)-2-[3-[2-(4-methylphenyl)-2-oxoethyl]imidazol-3-ium-1-yl]ethanone?
The canonical SMILES for 1-(4-methylphenyl)-2-[3-[2-(4-methylphenyl)-2-oxoethyl]imidazol-3-ium-1-yl]ethanone is Cc1ccc(C(=O)Cn2cc[n+](CC(=O)c3ccc(C)cc3)c2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-2-[3-[2-(4-methylphenyl)-2-oxoethyl]imidazol-3-ium-1-yl]ethanone?
The InChIKey is ZAXXRGMLOKAACO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N2O2/c1-16-3-7-18(8-4-16)20(24)13-22-11-12-23(15-22)14-21(25)19-9-5-17(2)6-10-19/h3-12,15H,13-14H2,1-2H3/q+1.
What are the key properties of 1-(4-methylphenyl)-2-[3-[2-(4-methylphenyl)-2-oxoethyl]imidazol-3-ium-1-yl]ethanone?
1-(4-methylphenyl)-2-[3-[2-(4-methylphenyl)-2-oxoethyl]imidazol-3-ium-1-yl]ethanone has a molecular weight of 333.41 g/mol, XLogP of 3.16, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-2-[3-[2-(4-methylphenyl)-2-oxoethyl]imidazol-3-ium-1-yl]ethanone is sourced from PubChem (CID 10409474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).