Meglumine gadobenate
Basic information
- CAS
127000-20-8- Standard 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- Molecular formula
- C36H62GdN5O21
- Average molar mass
- 1,058.1 g/mol
- Monoisotopic mass
- 1,058.31784
Overview
See also: Gadobenate Dimeglumine (preferred); Gadolinium Cation (3+) (has active moiety).
Names & identifiers
- Preferred name
- 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)
- English name
- GADOBENATE DIMEGLUMINE
- Molecular formula
- C29H44GdN4O16-
- Molecular weight
- 861.93
Names & synonyms
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]
Show more names
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)
Properties
Computed structural properties
- Topological polar surface area
- 446 Ų
- Hydrogen bond donors
- 14
- Hydrogen bond acceptors
- 26
- Rotatable bonds
- 27
- Heavy atoms
- 63
- Formal charge
- 0
- Complexity
- 833
Physicochemical properties
- Melting point
- 124 ° · 124°
- alpha
- 36520 · 36520 -26.9° (c = 1.45 in water)
- Density
- 20 · d20 1.22
- NCI Dictionary of Cancer Terms
- gadobenate dimeglumine
- FDA UNII
- 3 Q6PPC19PO · 3Q6PPC19PO
- NCI Drug Dictionary
- gadobenate dimeglumine
- Hazardous Substances Data
- 127000 · 127000-20-8(Hazardous Substances Data)
- Toxicity
- 50 i.v · 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)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Toxicity
- 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)
- Hazardous Substances Data
- 127000-20-8(Hazardous Substances Data)
Chemistry & industry
Applications
UsesDiagnostic aid (paramagnetic).
General DescriptionGadobenatedimeglumine 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.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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