1,3-dibenzyl-5-ethyl-1H-imidazol-3-ium chloride

• ChemBase ID: 82963
• Molecular Formular: C19H21ClN2
• Molecular Mass: 312.83644
• Monoisotopic Mass: 312.13932636
• SMILES: [n+]1(cn(Cc2ccccc2)c(c1)CC)Cc1ccccc1.[Cl-]
• Canonical SMILES: CCc1c[n+](cn1Cc1ccccc1)Cc1ccccc1.[Cl-]
• InChI: InChI=1S/C19H21N2.ClH/c1-2-19-15-20(13-17-9-5-3-6-10-17)16-21(19)14-18-11-7-4-8-12-18;/h3-12,15-16H,2,13-14H2,1H3;1H/q+1;/p-1
• InChIKey: BLOBLRJDFARKPF-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dibenzyl-5-ethyl-1H-imidazol-3-ium chloride
• IUPAC Traditional name: 1,3-dibenzyl-4-ethylimidazol-1-ium chloride
• Synonyms: 1,3-dibenzyl-5-ethyl-1H-imidazol-3-ium chloride

Database IDs

• MDL Number: MFCD01763996
• PubChem SID: 162070082
• PubChem CID: 2779368

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 0.7011535
• LogD (pH = 7.4): 0.7011535
• Log P: 0.7011535
• Molar Refractivity: 87.7516 cm^3
• Polarizability: 33.762844 Å^3
• Polar Surface Area: 8.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true