2-[(4-tert-butylphenyl)methyl]-6-fluoro-1-undecyl-3,4-dihydroisoquinolin-2-ium bromide

• ChemBase ID: 169820
• Molecular Formular: C31H45BrFN
• Molecular Mass: 530.5981032
• Monoisotopic Mass: 529.27194067
• SMILES: c1c(cc2c(c1)C(=[N+](CC2)Cc1ccc(cc1)C(C)(C)C)CCCCCCCCCCC)F.[Br-]
• Canonical SMILES: CCCCCCCCCCCC1=[N+](CCc2c1ccc(c2)F)Cc1ccc(cc1)C(C)(C)C.[Br-]
• InChI: InChI=1S/C31H45FN.BrH/c1-5-6-7-8-9-10-11-12-13-14-30-29-20-19-28(32)23-26(29)21-22-33(30)24-25-15-17-27(18-16-25)31(2,3)4;/h15-20,23H,5-14,21-22,24H2,1-4H3;1H/q+1;/p-1
• InChIKey: PLXSMZZHSACBNH-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-tert-butylphenyl)methyl]-6-fluoro-1-undecyl-3,4-dihydroisoquinolin-2-ium bromide
• IUPAC Traditional name: 2-[(4-tert-butylphenyl)methyl]-6-fluoro-1-undecyl-3,4-dihydroisoquinolin-2-ium bromide
• Synonyms: 3,4-Dihydro-2-[4-(2,2-dimethylethyl)benzyl]-6-fluoro-1-undacanylisoquinolinium Bromide; HWY 5069

Database IDs

• CAS Number: 914917-58-1
• PubChem SID: 162263952
• PubChem CID: 45039373

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.404538
• LogD (pH = 7.4): 6.404538
• Log P: 6.404538
• Molar Refractivity: 152.3666 cm^3
• Polarizability: 54.723743 Å^3
• Polar Surface Area: 3.01 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Methanol,
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - H005069

An isoquinolinium derivative that inhibits the proliferation of wilde-type and all mutants of Schizosaccharomyces pombe.