1,2-dimethyl-4,6-bis[4-(3-methylbutoxy)phenyl]pyridin-1-ium; tetrafluoroboranuide

• ChemBase ID: 202144
• Molecular Formular: C29H38BF4NO2
• Molecular Mass: 519.4221328
• Monoisotopic Mass: 519.29317274
• SMILES: [n+]1(c(cc(cc1C)c1ccc(cc1)OCCC(C)C)c1ccc(cc1)OCCC(C)C)C.[B-](F)(F)(F)F
• Canonical SMILES: F[B-](F)(F)F.CC(CCOc1ccc(cc1)c1cc(C)[n+](c(c1)c1ccc(cc1)OCCC(C)C)C)C
• InChI: InChI=1S/C29H38NO2.BF4/c1-21(2)15-17-31-27-11-7-24(8-12-27)26-19-23(5)30(6)29(20-26)25-9-13-28(14-10-25)32-18-16-22(3)4;2-1(3,4)5/h7-14,19-22H,15-18H2,1-6H3;/q+1;-1
• InChIKey: UUJXUJKWOYJDFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dimethyl-4,6-bis[4-(3-methylbutoxy)phenyl]pyridin-1-ium; tetrafluoroboranuide
• IUPAC Traditional name: 1,2-dimethyl-4,6-bis[4-(3-methylbutoxy)phenyl]pyridin-1-ium tetrafluoroborate

Database IDs

• PubChem SID: 164258054
• PubChem CID: 52993909

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5986714
• LogD (pH = 7.4): 2.5986714
• Log P: 2.5986714
• Molar Refractivity: 134.8182 cm^3
• Polarizability: 55.070858 Å^3
• Polar Surface Area: 22.34 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: BF4-
• Classification: Rare Derivatives of Natural Compounds