dodecyldimethyl{2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]ethyl}azanium bromide

• ChemBase ID: 184820
• Molecular Formular: C26H42BrNO3
• Molecular Mass: 496.52058
• Monoisotopic Mass: 495.23480621
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC[N+](CCCCCCCCCCCC)(C)C)C.[Br-]
• Canonical SMILES: CCCCCCCCCCCC[N+](CCOc1ccc2c(c1)oc(=O)cc2C)(C)C.[Br-]
• InChI: InChI=1S/C26H42NO3.BrH/c1-5-6-7-8-9-10-11-12-13-14-17-27(3,4)18-19-29-23-15-16-24-22(2)20-26(28)30-25(24)21-23;/h15-16,20-21H,5-14,17-19H2,1-4H3;1H/q+1;/p-1
• InChIKey: AOJQAXHJELYXOM-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: dodecyldimethyl{2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]ethyl}azanium bromide
• IUPAC Traditional name: dodecyldimethyl{2-[(4-methyl-2-oxochromen-7-yl)oxy]ethyl}azanium bromide

Database IDs

• PubChem SID: 164240730
• PubChem CID: 44658841

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6618392
• LogD (pH = 7.4): 2.6618392
• Log P: 2.6618392
• Molar Refractivity: 136.9081 cm^3
• Polarizability: 49.159187 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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