(1R,2R,1'R,2'R)-2,2'-{(3-Methylpentane-1,5-diyl)bis[oxy(3-oxopropane-3,1-diyl)]}bis{1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium}
基本情報
- CAS
1193104-79-8- 標準SMILES
COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N@+]2(C)CCC(=O)OCCC(C)CCOC(=O)CC[N@@+]2(C)CCc3cc(OC)c(OC)cc3[C@H]2Cc2ccc(OC)c(OC)c2)cc1OC- InChIKey
IRCARIJAUYKSGC-MJQWJGMHSA-N- 分子式
- C54H74N2O12+2
- 平均分子量
- 943.2 g/mol
- 単同位体質量
- 942.5241758
名称と識別子
- 優先名称
- (1R,2R,1'R,2'R)-2,2'-{(3-Methylpentane-1,5-diyl)bis[oxy(3-oxopropane-3,1-diyl)]}bis{1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium}
- IUPAC
- [5-[3-[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoyloxy]-3-methylpentyl] 3-[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoate
- 英語名
- IsoquinoliniuM, 2,2'-[(3-Methyl-1,5-pentanediyl)bis[oxy(3-oxo-3,1-propanediyl)]]bis[1-[(3,4-diMethoxyphenyl)Methyl]-1,2,3,4-tetrahydro-6,7-diMethoxy-2- Methyl-, (1R,1'R,2R,2'R)-
- 分子式
- C54H74N2O12+2
- 分子量
- 943.17156
名称と別名
1193104-79-8Atracurium Impurity 115PCJ35S55ZDTXSID80717942(1R,2R,1'R,2'R)-2,2'-{(3-Methylpentane-1,5-diyl)bis[oxy(3-oxopropane-3,1-diyl)]}bis{1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium}Isoquinolinium, 2,2'-[(3-methyl-1,5-pentanediyl)bis[oxy(3-oxo-3,1-propanediyl)]]bis[1-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-, (1R,1'R,2R,2'R)-Cisatracurium Besilate Impurity K [Ep Impurity](1R,1'R,2R,2'R)-2,2'-[(3-Methyl-1,5-pentanediyl)bis[oxy(3-oxo-3,1-propanediyl)]]bis[1-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydro-6,7-dimethoxy-2-methylisoquinolinium](1R,1'R,2R,2'R)-2,2'-{(3-Methylpentane-1,5-diyl)bis[oxy(3-oxopropane-3,1-diyl)]}bis{1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium}[5-[3-[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoyloxy]-3-methylpentyl]3-[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoate
物性
構造計算による物性
- XLogP
- 8.3
- 極性表面積
- 126 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 12
- 回転可能結合数
- 26
- 重原子数
- 68
- 形式電荷
- 2
- 複雑度
- 1,420
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