基本情報
- CAS
120301-02-2- 標準SMILES
CC(=O)O[C@H]1C[C@@H]2CCC3C4CC(N5C=C[N+](C)(C)CC5)[C@H](OC(C)=O)[C@@]4(C)CCC3[C@@]2(C)C[C@@H]1N1CC[N+](C)(C)CC1.[Br-].[Br-]- InChIKey
SNFVBPSRBTWAIZ-ASRDMXTLSA-L- 分子式
- C35H60Br2N4O4
- 平均分子量
- 760.7 g/mol
- 単同位体質量
- 758.29813
概要
structure given in first source; an impurity of pipecuronium bromide due to oxidative degradation
名称と識別子
- 優先名称
- 2'-Dehydropipecuronium
- IUPAC
- [(2S,3S,5S,10S,13S,17R)-17-acetyloxy-16-(4,4-dimethyl-2,3-dihydropyrazin-4-ium-1-yl)-2-(4,4-dimethylpiperazin-4-ium-1-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate dibromide
- 英語名
- 2'-dehydropipecuronium
- 分子式
- C35H60Br2N4O4
- 分子量
- 760.6833
名称と別名
2'-Dehydropipecuronium120301-02-22'-Dehydropipecuronium bromideRefChem:80232[(2S,3S,5S,10S,13S,17R)-17-acetyloxy-16-(4,4-dimethyl-2,3-dihydropyrazin-4-ium-1-yl)-2-(4,4-dimethylpiperazin-4-ium-1-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;dibromideDTXSID50923316(8xi,9xi,14xi)-3alpha,17beta-Bis(acetyloxy)-16-(4,4-dimethyl-3,4-dihydropyrazin-4-ium-1(2H)-yl)-2beta-(4,4-dimethylpiperazin-4-ium-1-yl)-5alpha-androstane dibromide3,17-Bis(acetyloxy)-16-(4,4-dimethyl-3,4-dihydropyrazin-4-ium-1(2H)-yl)-2-(4,4-dimethylpiperazin-4-ium-1-yl)androstane dibromidePyrazinium, 4-((2beta,3alpha,5alpha,16beta,17beta)-3,17-bis(acetyloxy)-2-(4,4-dimethylpiperazinium-1-yl)androstan-16-yl)-1,2,3,4-tetrahydro-1,1-dimethyl-, dibromidePipecuronium Bromide Impurity 14-[(2β,3α,5α,16β,17β)-3,17-Di(acetyloxy)-2-(4,4-diMethylpiperaziniuM-1-yl)androstan-16-yl]-1,2,3,4-tetrahydro-1,1-diMethyl-pyraziniuM DibroMide4-[(2β,3α,5α,16β,17β)-3,17-Di(acetyloxy)-2-(4,4-dimethylpiperazinium-1-yl)androstan-16-yl]-1,2,3,4-tetrahydro-1,1-dimethyl-pyrazinium dibromide, CAS 120301-02-2
物性
構造計算による物性
- 極性表面積
- 59.1 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 8
- 回転可能結合数
- 6
- 重原子数
- 45
- 形式電荷
- 0
- 複雑度
- 1,110
化学と産業
応用分野
使用2'-dehydropipecuronium is an impurity of Pipecuronium bromide (P479780) which has been found using high-performance liquid chromatography (HPLC). Pipecuronium Bromide is a muscle relaxant and an anaesthesia used in patients undergoing coronary artery bypass graft surgery.
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