1,3-Dibenzyl-2,4,5-trimethylimidazol-1-ium

Details

• Internal ID: 0fc83428-6307-428d-9e6e-06085da04add
• Taxonomy: Organoheterocyclic compounds > Azoles > Imidazoles > Substituted imidazoles > N-substituted imidazoles
• IUPAC Name: 1,3-dibenzyl-2,4,5-trimethylimidazol-1-ium
• SMILES (Canonical): CC1=C([N+](=C(N1CC2=CC=CC=C2)C)CC3=CC=CC=C3)C
• SMILES (Isomeric): CC1=C([N+](=C(N1CC2=CC=CC=C2)C)CC3=CC=CC=C3)C
• InChI: InChI=1S/C20H23N2/c1-16-17(2)22(15-20-12-8-5-9-13-20)18(3)21(16)14-19-10-6-4-7-11-19/h4-13H,14-15H2,1-3H3/q+1
• InChI Key: OWCQOVSUTZNRQI-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₃N₂+
• Molecular Weight: 291.40 g/mol
• Exact Mass: 291.186123742 g/mol
• Topological Polar Surface Area (TPSA): 8.80 Ų
• XlogP: 4.50

Synonyms

• CHEMBL1187753

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.10%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	91.99%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.67%	96.09%
CHEMBL5936	Q9NYK1	Toll-like receptor 7	89.52%	94.29%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.33%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.21%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	85.54%	94.73%
CHEMBL5805	Q9NR97	Toll-like receptor 8	84.61%	96.25%
CHEMBL3902	P09211	Glutathione S-transferase Pi	81.82%	93.81%
CHEMBL3192	Q9BY41	Histone deacetylase 8	80.00%	93.99%

Plants that contains it

• Lepidium meyenii

Cross-Links

• PubChem: 9862175
• LOTUS: LTS0075354
• wikiData: Q105201918