1-ethyl-3-methyl-2,3-dihydro-1H-imidazol-1-ium perchlorate

• ChemBase ID: 798342
• Molecular Formular: C6H12ClN2O4
• Molecular Mass: 211.62348
• Monoisotopic Mass: 211.04855955
• SMILES: [Cl](=O)(=O)(=O)[O-].[N+]1(CN(C=C1)C)CC
• Canonical SMILES: [O-][Cl](=O)(=O)=O.CC[N+]1C=CN(C1)C
• InChI: InChI=1S/C6H12N2.ClHO4/c1-3-8-5-4-7(2)6-8;2-1(3,4)5/h4-5H,3,6H2,1-2H3;(H,2,3,4,5)
• InChIKey: BKGNDBUULDZRKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-3-methyl-2,3-dihydro-1H-imidazol-1-ium perchlorate
• IUPAC Traditional name: 1-ethyl-3-methyl-1,2-dihydroimidazol-1-ium perchlorate
• Synonyms: 1-ethyl-3-methyl-1h-imidazolium perchlorate

Database IDs

• CAS Number: 65039-04-5

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.5179144
• LogD (pH = 7.4): 0.5774484
• Log P: 0.57826275
• Molar Refractivity: 45.9908 cm^3
• Polarizability: 13.411883 Å^3
• Polar Surface Area: 7.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%