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钆双胺 | 122795-43-1

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中文名称：钆双胺

英文名称： Gadodiamide hydrate

CAS No.： 122795-43-1

分子式： C₁₆H₂₈GdN₅O₉

分子量： 591.6716

如需查看该化合物的详细结构式,mol文件,smile,InChi 请点击：钆双胺结构式

MSDS：钆双胺MSDS

PubChem CID： 60754

价格行情：钆双胺价格

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钆双胺的其他展现形式

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DTPA-BMA

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简介

钆双胺（gadodiamide）化学名为[5，8－双(羧甲基)－11－[2－(甲胺基)－2－氧代乙基]－3－氧代－2，5，8，11－四氮杂癸烷－13－氧代(3－)]钆，分子式为C16H26GdN5O8，分子量为573.65600，沸点为769.1ºC at 760mmHg，闪点为419ºC，蒸汽压：6.54E-26mmHg at 25°C。

名称和标识符

InChIKey	XPCLDSMKWNNKOM-UHFFFAOYSA-K
Inchi	1S/C16H29N5O8.Gd.H2O/c1-17-12(22)7-20(10-15(26)27)5-3-19(9-14(24)25)4-6-21(11-16(28)29)8-13(23)18-2;;/h3-11H2,1-2H3,(H,17,22)(H,18,23)(H,24,25)(H,26,27)(H,28,29);;1H2/q;+3;/p-3
SMILES	[Gd+3].[O-]C(C([H])([H])N(C([H])([H])C([H])([H])N(C([H])([H])C(=O)[O-])C([H])([H])C(N([H])C([H])([H])[H])=O)C([H])([H])C([H])([H])N(C([H])([H])C(=O)[O-])C([H])([H])C(N([H])C([H])([H])[H])=O)=O.O([H])[H]

别名信息

- 中文别名 -

钆双胺
钆双胺一水物
5,8-双(羧甲基)-2-[2-(甲胺基)-2-氧乙基]-10-氧代-2,5,8,11-四氮杂癸烷-1-羧酸钆一水物
钆双胺一水合物

- 英文别名 -

Gadodiamide
2-[bis[2-[carboxylatomethyl-[2-(methylamino)-2-oxoethyl]amino]ethyl]amino]acetate,gadolinium(3+),hydrate
Gadodiamide (hydrate)
Gadodiamide hydrate
Omniscan

Gadolinium 5,8-bis(carboxylatomethyl)-2-[2-(methylamino)-2-oxoethyl]-10-oxo-2,5,8,11-tetraazadodecane-1-carboxylate hydrate
GadodiaMide(OMniscan)
2-[bis[2-[[2-(methylamino)-2-oxoethyl]-(2-oxido-2-oxoethyl)amino]ethyl]amino]acetate
2-[bis[2-[[2-keto-2-(methylamino)ethyl]-(2-keto-2-oxido-ethyl)amino]ethyl]amino]acetate
2-[bis[2-[[2-(methylamino)-2-oxo-ethyl]-(2-oxidanidyl-2-oxo-ethyl)amino]ethyl]amino]ethanoate
Gadolinium, aqua[5,8-bis(carboxymethyl)-11-[2-(methylamino)-2-oxoethyl]-3-oxo-2,5,8,11-tetraazatridecan-13-oato(3-)]-, hydrate
Omniscan (TN)
DSSTox_CID_28573
DSSTox_RID_82845
DSSTox_GSID_48647
2-[bis[2-[carboxylatomethyl-[2-(methylamino)-2-oxo-ethyl]amino]ethyl]amino]acetate
gadolinium(3+)
hydrate
Gadodiamide(hydrate)
Gadodiamide hydrate (JAN)
C16H26N5O8.Gd.H2O
APAC 826031
Tox21_112999
Tox21_113000
2220AH
s1751
Tox21_113000_1
gadodiamide
122795-43-1
AB01568258_01
DTXCID6028573
NCGC00182547-02
NS00076465
DTXSID9048647
NCGC00184996-01
D01645
A921896
CCG-270164
BCP28893
2-[bis[2-[carboxylatomethyl-[2-(methylamino)-2-oxoethyl]amino]ethyl]amino]acetate
gadolinium(3+)
hydrate
Q2031078
AKOS015967052
CAS-122795-43-1
NCGC00182547-01
SCHEMBL3175139

物化性质

实验特性

LogP	-3.06190
PSA	156.05000
沸点	769.1°C at 760 mmHg
熔点	No data available
蒸气压	No data available
闪点	No data available
溶解度	生物体外In Vitro:DMSO溶解度16 mg/mL(27.04 mM;Need ultrasonic and warming)
颜色与性状	Solid
密度	g/cm3

计算特性

精确分子量	592.11300
氢键供体数量	3
氢键受体数量	12
可旋转化学键数量	13
同位素质量	592.113
重原子数量	31
复杂度	527
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	3
拓扑分子极性表面积	189

安全信息

安全说明	H303吞入可能有害+H313皮肤接触可能有害+H2413吸入可能对身体有害
危害声明	H302
警示性声明	P280-P305+P351+P338
储存条件	4°C, protect from light
信号词	Warning

相关文献

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3. Matrix metalloproteinase-initiated aggregation of melanin nanoparticles as highly efficient contrast agent for enhanced tumor accumulation and dual-modal imaging
Tingwei Meng,Bo Fan,Qian Li,Xiaoyang Peng,Jun Xu,Ruiping Zhang J. Mater. Chem. B 2020 8 9888
4. Atomic spectrometry update: review of advances in elemental speciation
Robert Clough,Chris F. Harrington,Steve J. Hill,Yolanda Madrid,Julian F. Tyson J. Anal. At. Spectrom. 2023 38 1339
5. Development and validation of high performance liquid chromatographic and derivative spectrophotometric methods for determination of gadodiamide in liposomal formulations
Ana Luiza Chaves Maia,Christian Fernandes,Taízia Dutra Silva,Cynthia Nara Pereira de Oliveira,Josianne Nicácio Silveira,Gilson Andrade Ramaldes Anal. Methods 2015 7 8315
6. Development and validation of high performance liquid chromatographic and derivative spectrophotometric methods for determination of gadodiamide in liposomal formulations
Ana Luiza Chaves Maia,Christian Fernandes,Taízia Dutra Silva,Cynthia Nara Pereira de Oliveira,Josianne Nicácio Silveira,Gilson Andrade Ramaldes Anal. Methods 2015 7 8315
7. Comparison of the biological effects of gadodiamide (Omniscan) and gadoteridol (ProHance) by means of multi-organ and plasma metabolomics
Francesca Romano,Enza Di Gregorio,Gelsomina Riccardi,Chiara Furlan,Nicola Cavallini,Francesco Savorani,Anna Di Porzio,Stefano De Tito,Antonio Randazzo,Eliana Gianolio,Nunzia Iaccarino Analyst 2023 148 2415
8. Gadolinium-uptake by aquatic and terrestrial organisms-distribution determined by laser ablation inductively coupled plasma mass spectrometry
Jana Lingott,Uwe Lindner,Lena Telgmann,Diego Esteban-Fernández,Norbert Jakubowski,Ulrich Panne Environ. Sci.: Processes Impacts 2016 18 200
9. Scaffold-free three-dimensional cell culturing using magnetic levitation
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专业数据库参考

PubChemId	60754

化合物详情（旧版）

SMILES

O.[Gd+3].CNC(=O)CN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)NC

钆双胺 | 122795-43-1

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