2-ethyl-1,3-dimethyl-1H-1,3-benzodiazol-3-ium; tetrafluoroboranuide

• ChemBase ID: 95825
• Molecular Formular: C11H15BF4N2
• Molecular Mass: 262.0548128
• Monoisotopic Mass: 262.12644177
• SMILES: [n+]1(c(CC)n(c2ccccc12)C)C.[B-](F)(F)(F)F
• Canonical SMILES: F[B-](F)(F)F.CCc1n(C)c2c([n+]1C)cccc2
• InChI: InChI=1S/C11H15N2.BF4/c1-4-11-12(2)9-7-5-6-8-10(9)13(11)3;2-1(3,4)5/h5-8H,4H2,1-3H3;/q+1;-1
• InChIKey: AXRAQDJPUXKWBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00662045
• PubChem SID: 162082474
• PubChem CID: 2780467

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -2.0819004
• LogD (pH = 7.4): -2.0819004
• Log P: -2.0819004
• Molar Refractivity: 64.8912 cm^3
• Polarizability: 22.106392 Å^3
• Polar Surface Area: 8.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true