[2-(6,7-diethyl-2,3-dihydro-1,4-benzodioxin-5-yl)-2-oxoethyl]trimethylazanium bromide

• ChemBase ID: 200524
• Molecular Formular: C17H26BrNO3
• Molecular Mass: 372.29724
• Monoisotopic Mass: 371.1096057
• SMILES: c1(C(=O)C[N+](C)(C)C)c2c(cc(c1CC)CC)OCCO2.[Br-]
• Canonical SMILES: CCc1c(CC)cc2c(c1C(=O)C[N+](C)(C)C)OCCO2.[Br-]
• InChI: InChI=1S/C17H26NO3.BrH/c1-6-12-10-15-17(21-9-8-20-15)16(13(12)7-2)14(19)11-18(3,4)5;/h10H,6-9,11H2,1-5H3;1H/q+1;/p-1
• InChIKey: NJEIZXLIYGBMEK-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(6,7-diethyl-2,3-dihydro-1,4-benzodioxin-5-yl)-2-oxoethyl]trimethylazanium bromide
• IUPAC Traditional name: [2-(6,7-diethyl-2,3-dihydro-1,4-benzodioxin-5-yl)-2-oxoethyl]trimethylazanium bromide

Database IDs

• PubChem SID: 164256434
• PubChem CID: 12231160

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.3108321
• LogD (pH = 7.4): -1.3108321
• Log P: -1.3108321
• Molar Refractivity: 96.0452 cm^3
• Polarizability: 32.56679 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: Br-
• Classification: Derivatives & analogs of Natural Compounds