Molecule ID: 444013

IUPAC Name: 2-[bis[2-[carboxylatomethyl-[2-(2-methoxyethylamino)-2-oxoethyl]amino]ethyl]amino]acetate;gadolinium(3+)

Description: The molecule is a gadolinium coordination entity that consists of Gd(3+) 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.

SMILES: COCCN=C([O-])CN(CCN(CCN(CC(=O)O)CC([O-])=NCCOC)CC(=O)[O-])CC(=O)O.[Gd+3]

SELFIES: [C][O][C][C][N][=C][Branch1][C][O-1][C][N][Branch2][Ring2][C][C][C][N][Branch2][Ring1][=Branch1][C][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][Branch1][C][O-1][=N][C][C][O][C][C][C][=Branch1][C][=O][O-1][C][C][=Branch1][C][=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

Molecular Properties:
- Polar Surface Area: 207.0 Ų
- LogP: nan