1,2,3-trimethyl-1H-1,3-benzodiazol-3-ium; tetrafluoroboranuide

• ChemBase ID: 95824
• Molecular Formular: C10H13BF4N2
• Molecular Mass: 248.0282328
• Monoisotopic Mass: 248.11079171
• SMILES: [n+]1(c(C)n(c2ccccc12)C)C.[B-](F)(F)(F)F
• Canonical SMILES: F[B-](F)(F)F.C[n+]1c(C)n(c2c1cccc2)C
• InChI: InChI=1S/C10H13N2.BF4/c1-8-11(2)9-6-4-5-7-10(9)12(8)3;2-1(3,4)5/h4-7H,1-3H3;/q+1;-1
• InChIKey: RRIWFHDNUFRYQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3-trimethyl-1H-1,3-benzodiazol-3-ium; tetrafluoroboranuide
• IUPAC Traditional name: 1,2,3-trimethyl-1,3-benzodiazol-1-ium tetrafluoroborate
• Synonyms: 1,2,3-trimethyl-3H-benzo[d]imidazol-1-ium tetrafluoroborate

Database IDs

• MDL Number: MFCD00830322
• PubChem SID: 162082473
• PubChem CID: 2780466

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -2.7824364
• LogD (pH = 7.4): -2.7824364
• Log P: -2.7824364
• Molar Refractivity: 60.2643 cm^3
• Polarizability: 20.259607 Å^3
• Polar Surface Area: 8.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true