1,3-Dibenzyl-4,5-dimethylimidazol-1-ium

Details

• Internal ID: 939798fb-178f-43de-b457-9dd282553139
• Taxonomy: Organoheterocyclic compounds > Azoles > Imidazoles > Substituted imidazoles > N-substituted imidazoles
• IUPAC Name: 1,3-dibenzyl-4,5-dimethylimidazol-1-ium
• SMILES (Canonical): CC1=C([N+](=CN1CC2=CC=CC=C2)CC3=CC=CC=C3)C
• SMILES (Isomeric): CC1=C([N+](=CN1CC2=CC=CC=C2)CC3=CC=CC=C3)C
• InChI: InChI=1S/C19H21N2/c1-16-17(2)21(14-19-11-7-4-8-12-19)15-20(16)13-18-9-5-3-6-10-18/h3-12,15H,13-14H2,1-2H3/q+1
• InChI Key: CIMUKIAYRHMSJF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₁N₂+
• Molecular Weight: 277.40 g/mol
• Exact Mass: 277.170473678 g/mol
• Topological Polar Surface Area (TPSA): 8.80 Ų
• XlogP: 4.10

Synonyms

• CHEMBL1186388

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	95.01%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.89%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.74%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.68%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	89.21%	94.73%
CHEMBL3902	P09211	Glutathione S-transferase Pi	81.73%	93.81%
CHEMBL5805	Q9NR97	Toll-like receptor 8	81.58%	96.25%

Plants that contains it

• Lepidium meyenii

Cross-Links

• PubChem: 404703
• LOTUS: LTS0133541
• wikiData: Q104959969