2-tert-butyl-1,3-dimethyl-1H-1,3-benzodiazol-3-ium; tetrafluoroboranuide

• ChemBase ID: 95826
• Molecular Formular: C13H19BF4N2
• Molecular Mass: 290.1079728
• Monoisotopic Mass: 290.1577419
• SMILES: [n+]1(c(C(C)(C)C)n(c2ccccc12)C)C.[B-](F)(F)(F)F
• Canonical SMILES: F[B-](F)(F)F.C[n+]1c2ccccc2n(c1C(C)(C)C)C
• InChI: InChI=1S/C13H19N2.BF4/c1-13(2,3)12-14(4)10-8-6-7-9-11(10)15(12)5;2-1(3,4)5/h6-9H,1-5H3;/q+1;-1
• InChIKey: DLMJEBYVUGWVDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-tert-butyl-1,3-dimethyl-1H-1,3-benzodiazol-3-ium; tetrafluoroboranuide
• IUPAC Traditional name: 2-tert-butyl-1,3-dimethyl-1,3-benzodiazol-1-ium tetrafluoroborate
• Synonyms: 2-(tert-butyl)-1,3-dimethyl-3H-benzo[d]imidazol-1-ium tetrafluoroborate

Database IDs

• MDL Number: MFCD00662048
• PubChem SID: 162082475
• PubChem CID: 2780470

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -0.98289984
• LogD (pH = 7.4): -0.98289984
• Log P: -0.98289984
• Molar Refractivity: 73.9667 cm^3
• Polarizability: 25.799978 Å^3
• Polar Surface Area: 8.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true