106791-40-6 (2,2'-[(1,8-二氧代-4-辛烯-1,8-二基)双(氧基-3,1-丙二基)]双[1,2,3,4-四氢-6,7-二甲氧基-2-甲基-1-[(3,4,5-三甲氧基苯基)甲基]异喹啉,2,2'-[(1,8-Dioxo-4-octene-1,8-diyl)bis(oxy-3,1-propanediyl)]bis[1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]isoquinolinium)

CAS号:
106791-40-6
中文名称:
2,2'-[(1,8-二氧代-4-辛烯-1,8-二基)双(氧基-3,1-丙二基)]双[1,2,3,4-四氢-6,7-二甲氧基-2-甲基-1-[(3,4,5-三甲氧基苯基)甲基]异喹啉
英文名称:
2,2'-[(1,8-Dioxo-4-octene-1,8-diyl)bis(oxy-3,1-propanediyl)]bis[1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]isoquinolinium
分子式:
C58H80N2O14
分子量:
1029.26081848145

2,2'-[(1,8-二氧代-4-辛烯-1,8-二基)双(氧基-3,1-丙二基)]双[1,2,3,4-四氢-6,7-二甲氧基-2-甲基-1-[(3,4,5-三甲氧基苯基)甲基]异喹啉(106791-40-6)名称与标识符

名称

中文别名:
2,2'-[(1,8-二氧代-4-辛烯-1,8-二基)双(氧基-3,1-丙二基)]双[1,2,3,4-四氢-6,7-二甲氧基-2-甲基-1-[(3,4,5-三甲氧基苯基)甲基]异喹啉;
英文别名:
2,2'-[(1,8-Dioxo-4-octene-1,8-diyl)bis(oxy-3,1-propanediyl)]bis[1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]isoquinolinium;mivacurium;Isoquinolinium,2,2'-((1,8-dioxo-4-octene-1,8-diyl)bis(oxy-3,1-propanediyl))bis(1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-((3,4,5-trimethoxyphenyl)methyl);Isoquinolinium, 2,2'-((1,8-dioxo-4-octene-1,8-diyl)bis(oxy-3,1-propanediyl))bis(1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-((3,4,5-trimethoxyphenyl)methyl)-;SR-01000944501-1;bis[3-[6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] (E)-oct-4-enedioate;SCHEMBL359653;106791-40-6;L001182;SR-01000944501;DTXSID6048333;BWB109OU;77D66S9Q93;Mivacron;DTXCID7028308;MIVACURIUM CHLORIDE;bis[3-[(1R)-6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] (E)-oct-4-enedioate;Isoquinolinium, 2,2'-((1,8-dioxo-4-octene-1,8-diyl)bis(oxy-3,1-propanediyl))bis(1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-((3,4,5-trimethoxyphenyl)methyl)-, (1R-(1R*(E(1'R*))))-;DB01226;NS00007657;C07550;Tox21_112909;SCHEMBL10014476;Mivacurium ion;(1R)-2-(3-{[(4E)-8-{3-[(1R)-6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]propoxy}-8-oxooct-4-enoyl]oxy}propyl)-6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium;133814-19-4;SCHEMBL10666872;UNII-77D66S9Q93;NCGC00167469-02;NCGC00183094-01;BW B 1090U;GTPL7243;NCGC00167469-01;CHEMBL1182833;Mivacurium cation;BW-B109OU;BW B109OU;CHEBI:6958;Q413877;CAS-133814-19-4;MIVACURIUM [WHO-DD];(1R,1'R)-2,2'-(((4E)-1,8-DIOXOOCT-4-ENE-1,8-DIYL)BIS(OXYPROPANE-3,1-DIYL))BIS(6,7-DIMETHOXY-2-METHYL-1-(3,4,5-TRIMETHOXYBENZYL)-1,2,3,4-TETRAHYDROISOQUINOLINIUM);Mivacron (TN);BRD-A48465967-300-01-1;BW B1090U;ISOQUINOLINIUM, 2,2'-(((4E)-1,8-DIOXO-4-OCTENE-1,8-DIYL)BIS(OXY-3,1-PROPANEDIYL))BIS(1,2,3,4-TETRAHYDRO-6,7-DIMETHOXY-2-METHYL-1-((3,4,5-TRIMETHOXYPHENYL)METHYL)-, (1R,1'R)-;Isoquinolinium, 2,2'-((1,8-dioxo-4-octene-1,8-diyl)bis(oxy-3,1-propanediyl))bis(1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-((3,4,5-trimethoxyphenyl)methyl))-, (1R,1'R)-;MIVACURIUM [VANDF];ISOQUINOLINIUM, 2,2'-((1,8-DIOXO-4-OCTENE-1,8-DIYL)BIS(OXY-3,1-PROPANEDIYL))BIS(1,2,3,4-TETRAHYDRO-6,7-DIMETHOXY-2-METHYL-1-((3,4,5-TRIMETHOXYPHENYL)METHYL)-, (R-(R*,R*-(E)))-;(R)-1,2,3,4-TETRAHYDRO-2-(3-HYDROXYPROPYL)-6,7-DIMETHOXY-2-METHYL-1-(3,4,5-TRIMETHOXYBENZYL)ISOQUINOLINIUM, (E)-4-OCTENEDIOATE;(1R)-2-(3-(((4E)-8-(3-((1R)-6,7-dimethoxy-2-methyl-1-((3,4,5-trimethoxyphenyl)methyl)-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propoxy)-8-oxooct-4-enoyl)oxy)propyl)-6,7-dimethoxy-2-methyl-1-((3,4,5-trimethoxyphenyl)methyl)-1,2,3,4-tetrahydroisoquinolin-2-ium;

标识符

InChIKey:
ILVYCEVXHALBSC-OTBYEXOQSA-N
Inchi:
1S/C58H80N2O14/c1-59(25-21-41-35-47(63-3)49(65-5)37-43(41)45(59)29-39-31-51(67-7)57(71-11)52(32-39)68-8)23-17-27-73-55(61)19-15-13-14-16-20-56(62)74-28-18-24-60(2)26-22-42-36-48(64-4)50(66-6)38-44(42)46(60)30-40-33-53(69-9)58(72-12)54(34-40)70-10/h13-14,31-38,45-46H,15-30H2,1-12H3/q+2/b14-13+/t45-,46-,59?,60?/m1/s1
SMILES:
O(C(CC/C=C/CCC(=O)OCCC[N+]1(C)CCC2C=C(C(=CC=2[C@H]1CC1C=C(C(=C(C=1)OC)OC)OC)OC)OC)=O)CCC[N+]1(C)CCC2C=C(C(=CC=2[C@H]1CC1C=C(C(=C(C=1)OC)OC)OC)OC)OC

2,2'-[(1,8-二氧代-4-辛烯-1,8-二基)双(氧基-3,1-丙二基)]双[1,2,3,4-四氢-6,7-二甲氧基-2-甲基-1-[(3,4,5-三甲氧基苯基)甲基]异喹啉(106791-40-6)物化性质

实验特性

  • LogP : 8.94660
  • PSA : 144.90000

计算特性

  • 精确分子量 : 1028.56000
  • 氢键供体数量 : 0
  • 氢键受体数量 : 14
  • 可旋转化学键数量 : 30
  • 同位素质量 : 1028.560955
  • 重原子数量 : 74
  • 复杂度 : 1550
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 2
  • 不确定原子立构中心数量 : 2
  • 确定化学键立构中心数量 : 1
  • 不确定化学键立构中心数量 : 0
  • 共价键单元数量 : 1
  • 疏水参数计算参考值(XlogP) : 8.7
  • 互变异构体数量 : 无
  • 表面电荷 : 2
  • 拓扑分子极性表面积 : 145

2,2'-[(1,8-二氧代-4-辛烯-1,8-二基)双(氧基-3,1-丙二基)]双[1,2,3,4-四氢-6,7-二甲氧基-2-甲基-1-[(3,4,5-三甲氧基苯基)甲基]异喹啉(106791-40-6)推荐厂家 更多厂家(2)

公司名称手机号/电话联系人QQ微信询单
上海瀚思化工有限公司 18939883912
021-34536277
顾经理 3003949364
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上海阿拉丁生化科技股份有限公司 13167063860
13167063860
阿拉丁 3004013043
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