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

• ChemBase ID: 180680
• Molecular Formular: C22H34BrNO3
• Molecular Mass: 440.41426
• Monoisotopic Mass: 439.17220595
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC[N+](CCCCCCCC)(C)C)C.[Br-]
• Canonical SMILES: CCCCCCCC[N+](CCOc1ccc2c(c1)oc(=O)cc2C)(C)C.[Br-]
• InChI: InChI=1S/C22H34NO3.BrH/c1-5-6-7-8-9-10-13-23(3,4)14-15-25-19-11-12-20-18(2)16-22(24)26-21(20)17-19;/h11-12,16-17H,5-10,13-15H2,1-4H3;1H/q+1;/p-1
• InChIKey: BTONMDWPWRHNSE-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164236590
• PubChem CID: 44667497

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.88356453
• LogD (pH = 7.4): 0.88356453
• Log P: 0.88356453
• Molar Refractivity: 118.5041 cm^3
• Polarizability: 41.781994 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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