基本情報
- CAS
127000-20-8- 標準SMILES
CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CCN(CC(=O)[O-])C(COCc1ccccc1)C(=O)[O-].[Gd+3].[H+].[H+]- InChIKey
OCDAWJYGVOLXGZ-VPVMAENOSA-K- 分子式
- C36H62GdN5O21
- 平均分子量
- 1,058.1 g/mol
- 単同位体質量
- 1,058.31784
概要
See also: Gadobenate Dimeglumine (preferred); Gadolinium Cation (3+) (has active moiety).
名称と識別子
- 優先名称
- Meglumine gadobenate
- IUPAC
- 2-[2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]-3-phenylmethoxypropanoate;gadolinium(3+);hydron;bis((2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol)
- 英語名
- GADOBENATE DIMEGLUMINE
- 分子式
- C29H44GdN4O16-
- 分子量
- 861.93
名称と別名
Meglumine gadobenate (JAN)Gadobenate dimeglumine (USAN)Gadobenate Dimeglumine [USAN]MEGLUMINE GADOBENATE [JAN]Meglumine gadobenateSCHEMBL1650024GADOBENATE DIMEGLUMINE [MI]GADOBENATE DIMEGLUMINE [HSDB]MEGLUMINE GADOBENATE [MART.]GADOBENATE DIMEGLUMINE [VANDF]GADOBENOATE DIMEGLUMINE [VANDF]GADOBENIC ACID MEGLUMINE [WHO-DD]
名称をさらに表示
Multihance MultipackGadobete DimeglumineGADOBENATE DIMEGLUMINEGadobenic acid dimeglumineMetmeglumine gadolinium betateD-Glucitol, 1-deoxy-1-(methylamino)-, [4-(carboxy-κO)-5,8,11-tris[(carboxy-κO)methyl]-1-phenyl-2-oxa-5,8,11-triazatridecan-13-oato(5-)-κN5,κN8,κN11,κO13]gadolinate(2-) (2:1)2-[2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]-3-phenylmethoxypropanoate,gadolinium(3+),hydron,(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
GADOBENATE DIMEGLUMINE [ORANGE BOOK]D04283GADOBENIC ACID (AS MEGLUMINE GADOBENATE)D-GLUCITOL, 1-DEOXY-1-(METHYLAMINO)-, (4-CARBOXY-5,8,11-TRIS(CARBOXYMETHYL)-1-PHENYL-2-OXA-5,8,11-TRIAZATRIDECAN-13- OATO(5-)-N(SUP 5),N(SUP 8),N(SUP 11),O(SUP 4),O(SUP 5),O(SUP 8), O(SUP 11),O(SUP 13)-GADOLINATE(2-) (2:1)DIHYDROGEN ((+/-)-4-CARBOXY-5,8,11-TRIS(CARBOXYMETHYL)-1-PHENYL-2-OXA-5,8,11-TRIAZATRIDECAN-13-OATO(5-))GADOLINATE(2-), COMPOUND WITH 1-DEOXY-1-(METHYLAMINO)-D-GLUCITOL (1:2)Gadolinium hydrogen 4-carboxylato-5,8,11-tris(carboxylatomethyl)-1-phenyl-2-oxa-5,8,11-triazatridecan-13-oate--1-deoxy-1-(methylamino)-D-glucitol (1/2/1/2)
物性
構造計算による物性
- 極性表面積
- 446 Ų
- 水素結合供与体数
- 14
- 水素結合受容体数
- 26
- 回転可能結合数
- 27
- 重原子数
- 63
- 形式電荷
- 0
- 複雑度
- 833
物理化学的性質
- 融点
- 124 ° · 124°
- 比旋光度
- 36520 · 36520 -26.9° (c = 1.45 in water)
- 比重(密度)
- 20 · d20 1.22
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
安全データ
- 毒性
- LD50 i.v. in mice (mmol/kg): 5.7 (at 1 mL/min), 7.9 (at 0.2 mL/min); LD50 i.v. in rats (mmol/kg): 6.6 (at 6 mL/min), 9.2 (at 1 mL/min) (Morisetti)
- 有毒物質データの
- 127000-20-8(Hazardous Substances Data)
化学と産業
応用分野
使用Diagnostic aid (paramagnetic).
一般的な説明Gadobenatedimeglumine is an ionic, clear, colorless, gadoliniumcontainingsolution. This salt solution has 6.9 times the osmolalityof plasma. It is indicated to enhance the visualization ofcentral nervous system (CNS) lesions associated with an abnormalblood-brain barrier or abnormal vascularity of thebrain, spine, or associated tissues when using T1-weightedsequences.
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