[2-(1,2-diphenylethoxy)ethyl]tris(2H3)methylazanium bromide

• ChemBase ID: 162032
• Molecular Formular: C19H26BrNO
• Molecular Mass: 364.31984
• Monoisotopic Mass: 363.11977646
• SMILES: C(COC(Cc1ccccc1)c1ccccc1)[N+](C)(C)C.[Br-]
• Canonical SMILES: C[N+](CCOC(c1ccccc1)Cc1ccccc1)(C)C.[Br-]
• InChI: InChI=1S/C19H26NO.BrH/c1-20(2,3)14-15-21-19(18-12-8-5-9-13-18)16-17-10-6-4-7-11-17;/h4-13,19H,14-16H2,1-3H3;1H/q+1;/p-1
• InChIKey: APVMLVNTOWQOHL-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(1,2-diphenylethoxy)ethyl]tris(^2H₃)methylazanium bromide
• IUPAC Traditional name: [2-(1,2-diphenylethoxy)ethyl]tris(^2H₃)methylazanium bromide
• Synonyms: 2-(1,2-Diphenylethoxy)-N,N,N-trimethylethanaminium Bromide; [2-(1,2-Diphenylethoxy)ethyltrimethyl]ammonium Bromide; ES 132; Lysbex; Lysibex; Lysobex; Medipectol; OM-Tussic; OM-Tussis; Rea-tos; Sedobex; Thoragol; Bibenzonium Bromide

Database IDs

• CAS Number: 15585-70-3
• PubChem SID: 162256167
• PubChem CID: 71313962

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.22176816
• LogD (pH = 7.4): -0.22176816
• Log P: -0.22176816
• Molar Refractivity: 100.5956 cm^3
• Polarizability: 34.94773 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - B373500

Used for preparation of substituted indoles as cysteinyl leukotriene receptor modulators.

REFERENCES

• Koch, H.P., et al.: Pharmazie, 42, 90 (1987)