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Gadoversetamide

CAT: 1596-AR-G01970-02Size: 25 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-G01970-02Size:25 Units
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CAS Number
131069-91-5
Molecular Formula
C20H34GdN5O10
Molecular Weight
661.77
API Name
Gadoversetamide

Chemical Information

Gadoversetamide

Gadoversetamide is a gadolinium coordination entity that consists of Gd3+ coordinated to 3,6,9-triazaundecadiamide in which each of the amide nitrogens is substituted by a 2-methoxyethyl group and in which the nitrogens at positions 3, 6, and 9 are each substituted by carboxylatomethyl group. The gadolinium is coordinated to the three tertiary amino groups as well as to the carboxylate groups. A white odourless powder that is freely soluble in water, gadoversetamide has paramagnetic properties and is used as a contrast agent in magnetic resonance imaging. It distributes mainly in extracellular fluid, but does not cross the blood-brain barrier. It is used particularly in imaging the brain, spine and liver. It has a role as a MRI contrast agent.

CAS Number131069-91-5
PubChem CID444013
IUPAC Name2-[bis[2-[carboxylatomethyl-[2-(2-methoxyethylamino)-2-oxoethyl]amino]ethyl]amino]acetate;gadolinium(3+)
Molecular FormulaC20H34GdN5O10
Molecular Weight661.8
Topological Polar Surface Area207
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count13
Rotatable Bond Count19
Heavy Atom Count36
Formal Charge0
Complexity614
SMILES
COCCNC(=O)CN(CCN(CCN(CC(=O)NCCOC)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Gd+3]
InChI
InChI=1S/C20H37N5O10.Gd/c1-34-9-3-21-16(26)11-24(14-19(30)31)7-5-23(13-18(28)29)6-8-25(15-20(32)33)12-17(27)22-4-10-35-2;/h3-15H2,1-2H3,(H,21,26)(H,22,27)(H,28,29)(H,30,31)(H,32,33);/q;+3/p-3
InChIKey
HBEAOBRDTOXWRZ-UHFFFAOYSA-K
Chemical Structure
2D Structure
2D structure of Gadoversetamide
CAS: 131069-91-5
CID: 444013
Formula: C20H34GdN5O10
MW: 661.8
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight661.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count13
Rotatable Bond Count19
Exact Mass662.15468
Monoisotopic Mass662.15468
Topological Polar Surface Area207 Ų
Heavy Atom Count36
Formal Charge0
Complexity614
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

Alternative Products

CatalogName
451043-01Gadoversetamide

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