1,3-bis(2,4,6-trimethylphenyl)-2,3-dihydro-1H-imidazol-1-ium chloride

• ChemBase ID: 798509
• Molecular Formular: C21H26ClN2
• Molecular Mass: 341.89754
• Monoisotopic Mass: 341.17845152
• SMILES: [N+]1(CN(C=C1)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.[Cl-]
• Canonical SMILES: Cc1cc(C)c(c(c1)C)N1C=C[N+](C1)c1c(C)cc(cc1C)C.[Cl-]
• InChI: InChI=1S/C21H26N2.ClH/c1-14-9-16(3)20(17(4)10-14)22-7-8-23(13-22)21-18(5)11-15(2)12-19(21)6;/h7-12H,13H2,1-6H3;1H
• InChIKey: DJNXSHDSRQCTOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis(2,4,6-trimethylphenyl)-2,3-dihydro-1H-imidazol-1-ium chloride
• IUPAC Traditional name: 1,3-bis(2,4,6-trimethylphenyl)-1,2-dihydroimidazol-1-ium chloride
• Synonyms: 1,3-bis-(2,4,6-trimethylphenyl)-1h-imidazolium chloride

Database IDs

• CAS Number: 141556-45-8

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 7.0842195
• LogD (pH = 7.4): 7.0842237
• Log P: 7.0842237
• Molar Refractivity: 111.7655 cm^3
• Polarizability: 37.702553 Å^3
• Polar Surface Area: 7.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 97%