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

• ChemBase编号: 200524
• 分子式: C17H26BrNO3
• 平均质量: 372.29724
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: [2-(6,7-diethyl-2,3-dihydro-1,4-benzodioxin-5-yl)-2-oxoethyl]trimethylazanium bromide
• IUPAC传统名: [2-(6,7-diethyl-2,3-dihydro-1,4-benzodioxin-5-yl)-2-oxoethyl]trimethylazanium bromide

登记号

• PubChem SID: 164256434
• PubChem CID: 12231160

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.3108321
• LogD (pH = 7.4): -1.3108321
• Log P: -1.3108321
• 摩尔折射率: 96.0452 cm^3
• 极化性: 32.56679 Å^3
• 极化表面积: 35.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: Br-
• 分类: Derivatives & analogs of Natural Compounds