butanedioic acid bis(2-ethyl-6-methylpyridin-3-yl N,N-dimethylcarbamate)

• ChemBase编号: 54810
• 分子式: C26H38N4O8
• 平均质量: 534.60192
• 单一同位素质量: 534.2689642
• SMILES: C(=O)(Oc1c(nc(cc1)C)CC)N(C)C.C(=O)(Oc1c(nc(cc1)C)CC)N(C)C.C(=O)(CCC(=O)O)O
• Canonical SMILES: OC(=O)CCC(=O)O.CCc1nc(C)ccc1OC(=O)N(C)C.CCc1nc(C)ccc1OC(=O)N(C)C
• InChI: InChI=1S/2C11H16N2O2.C4H6O4/c2*1-5-9-10(7-6-8(2)12-9)15-11(14)13(3)4;5-3(6)1-2-4(7)8/h2*6-7H,5H2,1-4H3;1-2H2,(H,5,6)(H,7,8)
• InChIKey: VBKNNQRCURJZIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: butanedioic acid bis(2-ethyl-6-methylpyridin-3-yl N,N-dimethylcarbamate)
• IUPAC传统名: succinic acid bis(2-ethyl-6-methylpyridin-3-yl N,N-dimethylcarbamate)
• 别名: 2-Ethyl-6-methyl-3-pyridinyl dimethylcarbamate succinate (2:1)

登记号

• MDL号: MFCD18800410
• PubChem SID: 162059573
• PubChem CID: 50938278

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.2862575
• LogD (pH = 7.4): 1.4375905
• Log P: 1.4399171
• 摩尔折射率: 57.3135 cm^3
• 极化性: 22.212788 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false