1,2-dimethyl-3-octyl-2,3-dihydro-1H-imidazol-1-ium; tetrafluoroboranuide

• ChemBase ID: 798595
• Molecular Formular: C13H26BF4N2
• Molecular Mass: 297.1635528
• Monoisotopic Mass: 297.21251712
• SMILES: F[B-](F)(F)F.[N+]1(C(N(C=C1)CCCCCCCC)C)C
• Canonical SMILES: F[B-](F)(F)F.CCCCCCCCN1C=C[N+](C1C)C
• InChI: InChI=1S/C13H26N2.BF4/c1-4-5-6-7-8-9-10-15-12-11-14(3)13(15)2;2-1(3,4)5/h11-13H,4-10H2,1-3H3;/q;-1/p+1
• InChIKey: BGKLUCBATJRMJS-UHFFFAOYSA-O

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dimethyl-3-octyl-2,3-dihydro-1H-imidazol-1-ium; tetrafluoroboranuide
• IUPAC Traditional name: 1,2-dimethyl-3-octyl-1,2-dihydroimidazol-1-ium tetrafluoroborate
• Synonyms: 1,2-dimethyl-3-octyl-1h-imidazolium tetrafluoroborate

Database IDs

• CAS Number: 350493-10-6

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.4704258
• LogD (pH = 7.4): 3.5520153
• Log P: 3.5531614
• Molar Refractivity: 78.3621 cm^3
• Polarizability: 26.330359 Å^3
• Polar Surface Area: 7.68 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%