[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]trimethylazanium chloride

• ChemBase ID: 83366
• Molecular Formular: C13H18ClNO3
• Molecular Mass: 271.73992
• Monoisotopic Mass: 271.09752112
• SMILES: [N+](CC(=O)c1ccc2c(c1)OCCO2)(C)(C)C.[Cl-]
• Canonical SMILES: O=C(c1ccc2c(c1)OCCO2)C[N+](C)(C)C.[Cl-]
• InChI: InChI=1S/C13H18NO3.ClH/c1-14(2,3)9-11(15)10-4-5-12-13(8-10)17-7-6-16-12;/h4-5,8H,6-7,9H2,1-3H3;1H/q+1;/p-1
• InChIKey: UYXUIFGZQQXUPW-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]trimethylazanium chloride
• IUPAC Traditional name: [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]trimethylazanium chloride
• Synonyms: [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl](trimethyl)ammonium chloride

Database IDs

• MDL Number: MFCD00099401
• PubChem SID: 162070484
• PubChem CID: 2780175

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -3.2268124
• LogD (pH = 7.4): -3.2268124
• Log P: -3.2268124
• Molar Refractivity: 76.7608 cm^3
• Polarizability: 25.360138 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true