[2-(1,2-diphenylethoxy)ethyl]trimethylazanium bromide

• ChemBase ID: 162031
• 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]trimethylazanium bromide
• IUPAC Traditional name: [2-(1,2-diphenylethoxy)ethyl]trimethylazanium bromide
• Synonyms: 6-[[(4R,5S,6S)-2-Carboxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]thio]-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol-4-ium Inner Salt; Biapenern; Omegacin; Biapenem

Database IDs

• CAS Number: 120410-24-4
• PubChem SID: 162256166
• PubChem CID: 85001

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• 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

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: Off-White Solid
• Melting Point: 265-271°C (dec.)

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - B372800

An carbapenem antibacterial.

REFERENCES

• Shigemi, A., et al.: Int. J. Antimicrob. Agents, 34, 589 (2009)
• Miguet, L., et al.: J. Med. Chem., 52, 5926 (2009)
• Zhao, W., et al.: J. Med. Microbiol., 58, 1080 (2009)
• Sanbongi, Y., et al.: Microbiol. Immunol., 53, 361 (2009)