1-butyl-2,3-dimethyl-2,3-dihydro-1H-imidazol-1-ium sulfate

• ChemBase ID: 798356
• Molecular Formular: C9H18N2O4S-
• Molecular Mass: 250.31522
• Monoisotopic Mass: 250.09872807
• SMILES: S(=O)(=O)([O-])[O-].[N+]1(C(N(C=C1)C)C)CCCC
• Canonical SMILES: [O-]S(=O)(=O)[O-].CCCC[N+]1C=CN(C1C)C
• InChI: InChI=1S/C9H18N2.H2O4S/c1-4-5-6-11-8-7-10(3)9(11)2;1-5(2,3)4/h7-9H,4-6H2,1-3H3;(H2,1,2,3,4)/p-1
• InChIKey: AYZKSIYNFDSMLQ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-butyl-2,3-dimethyl-2,3-dihydro-1H-imidazol-1-ium sulfate
• IUPAC Traditional name: 1-butyl-2,3-dimethyl-1,2-dihydroimidazol-1-ium sulfate
• Synonyms: 1-butyl-2,3-dimethyl-1h-imidazolium sulfate

Database IDs

• CAS Number: 693226-64-1

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.6330026
• LogD (pH = 7.4): 1.772779
• Log P: 1.7748867
• Molar Refractivity: 59.9581 cm^3
• Polarizability: 18.946667 Å^3
• Polar Surface Area: 7.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%