1-dodecyl-3-methyl-2,3-dihydro-1H-imidazol-1-ium sulfate

• ChemBase ID: 798397
• Molecular Formular: C16H32N2O4S-
• Molecular Mass: 348.50128
• Monoisotopic Mass: 348.20827851
• SMILES: S(=O)(=O)([O-])[O-].[N+]1(CN(C=C1)C)CCCCCCCCCCCC
• Canonical SMILES: [O-]S(=O)(=O)[O-].CCCCCCCCCCCC[N+]1C=CN(C1)C
• InChI: InChI=1S/C16H32N2.H2O4S/c1-3-4-5-6-7-8-9-10-11-12-13-18-15-14-17(2)16-18;1-5(2,3)4/h14-15H,3-13,16H2,1-2H3;(H2,1,2,3,4)/p-1
• InChIKey: DHGRQWQXYRLION-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 901791-87-5

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.0592327
• LogD (pH = 7.4): 5.101339
• Log P: 5.101903
• Molar Refractivity: 91.9238 cm^3
• Polarizability: 31.86944 Å^3
• Polar Surface Area: 7.68 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 97%