2220-12-4 ((Benzo[g]-1,3-benzodioxolo[5,6-a]quinolizinium,5,6-dihydro-9,10-dimethoxy-13-methyl-, iodide (1:1))

Benzo[g]-1,3-benzodioxolo[5,6-a]quinolizinium,5,6-dihydro-9,10-dimethoxy-13-methyl-, iodide (1:1)(2220-12-4)名称与标识符

名称

英文别名:
Benzo[g]-1,3-benzodioxolo[5,6-a]quinolizinium,5,6-dihydro-9,10-dimethoxy-13-methyl-, iodide (1:1);13-methyl-9,10-dimethoxy- 5,6-dihydro-[1,3]dioxolo[4,5-g]isoquino[3,2-a]isoquinolin-7-ylium iodide;13-methylberberinium iodide;5,6-Dihydro-9,10-dimethoxy-13-methylbenzo(g)-1,3-benzodioxolo(5,6-a)quinolizinium iodide;9,10-dimethoxy-13-me;9,10-Dimethoxy-13-methyl-5,6-dihydro-[1,3]dioxolo[4,5-g]isochino[3,2-a]isochinolinylium, Jodid;Benzo(g)-1,3-benzodioxolo(5,6-a)quinolizinium, 5,6-dihydro-9,10-dimethoxy-13-methyl-, iodide;NSC331266;NSC-331266;B5U3GL6J8B;5,6-Dihydro-9,10-dimethoxy-13-methylbenzo[g]-1,3-benzodioxolo[5,6-a]quinolizinium iodide;Benzo[g]-1,3-benzodioxolo[5,6-a]quinolizinium, 5,6-dihydro-9,10-dimethoxy-13-methyl-, iodide (1:1);NSC 331266;Benzo[g]-1,3-benzodioxolo[5,6-a]quinolizinium, 5,6-dihydro-9,10-dimethoxy-13-methyl-, iodide;9,10-Dimethoxy-13-methyl-5,6-dihydro-2H-[1,3]dioxolo[4,5-g]isoquinolino[3,2-a]isoquinolin-7-ium iodide;13-Methylberberine iodide;Dehydrothalictricavine iodide;DTXSID40944853;2220-12-4;Berberine, 13-methyl-, iodide;

标识符

InChIKey:
LLZZEUOGUZFLBN-UHFFFAOYSA-M
Inchi:
1S/C21H20NO4.HI/c1-12-14-4-5-17(23-2)21(24-3)16(14)10-22-7-6-13-8-18-19(26-11-25-18)9-15(13)20(12)22;/h4-5,8-10H,6-7,11H2,1-3H3;1H/q+1;/p-1
SMILES:
[I-].O1COC2C1=CC1=C(C=2)CC[N+]2C=C3C(=C(C=CC3=C(C)C=21)OC)OC

Benzo[g]-1,3-benzodioxolo[5,6-a]quinolizinium,5,6-dihydro-9,10-dimethoxy-13-methyl-, iodide (1:1)(2220-12-4)物化性质

实验特性

  • LogP : 0.40870
  • PSA : 40.8

计算特性

  • 精确分子量 : 456.8867
  • 氢键供体数量 : 0
  • 氢键受体数量 : 5
  • 可旋转化学键数量 : 2
  • 同位素质量 : 477.04371g/mol
  • 重原子数量 : 27
  • 复杂度 : 516
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 0
  • 不确定原子立构中心数量 : 0
  • 确定化学键立构中心数量 : 0
  • 不确定化学键立构中心数量 : 0
  • 共价键单元数量 : 2
  • 拓扑分子极性表面积 : 40.8Ų