1-[2,6-bis(propan-2-yl)phenyl]-3-(2,4,6-trimethylphenyl)-4,5-dihydro-3H-1λ5,3-imidazol-1-ylium chloride

• ChemBase ID: 141191
• Molecular Formular: C24H33ClN2
• Molecular Mass: 384.98522
• Monoisotopic Mass: 384.23322675
• SMILES: Cc1cc(c(c(c1)C)N1CC[N+](=C1)c1c(cccc1C(C)C)C(C)C)C.[Cl-]
• Canonical SMILES: Cc1cc(C)c(c(c1)C)N1CC[N+](=C1)c1c(cccc1C(C)C)C(C)C.[Cl-]
• InChI: InChI=1S/C24H33N2.ClH/c1-16(2)21-9-8-10-22(17(3)4)24(21)26-12-11-25(15-26)23-19(6)13-18(5)14-20(23)7;/h8-10,13-17H,11-12H2,1-7H3;1H/q+1;/p-1
• InChIKey: RHFFYNDQCMNENO-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2,6-bis(propan-2-yl)phenyl]-3-(2,4,6-trimethylphenyl)-4,5-dihydro-3H-1λ^5,3-imidazol-1-ylium chloride
• IUPAC Traditional name: 1-(2,6-diisopropylphenyl)-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1λ^5,3-imidazol-1-ylium chloride
• Synonyms: 3-[2,6-Bis(1-methylethyl)phenyl]-4,5-dihydro-1-(2,4,6-trimethylphenyl)-1H-imidazolium chloride; 1-(2,6-Diisopropropylphenyl)-3-(2,4,6-trimethylphenyl)-4,5-dihydroimidazolium chloride; 1-(2,6-Diisopropylphenyl)-3-(2,4,6-trimethylphenyl)-imidazolinium chloride; 1-(2,6-二异丙基苯基)-3-(2,4,6-三甲苯基)-4,5-二氢氯化咪唑鎓; 1-(2,6-二异丙基苯基)-3-(2,4,6-三甲苯基)-氯化咪唑啉鎓

Database IDs

• CAS Number: 866926-59-2
• MDL Number: MFCD08276860
• PubChem SID: 24884708; 162235426
• PubChem CID: 11617932

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.894461
• LogD (pH = 7.4): 3.894461
• Log P: 3.894461
• Molar Refractivity: 125.0445 cm^3
• Polarizability: 43.090893 Å^3
• Polar Surface Area: 6.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C24H33ClN2

DETAILS

Sigma Aldrich - 665045

Packaging
100, 500 mg in glass bottle
Legal Information
Sold under license from Kanata Chemical Technologies Inc. for research purposes only.