Molecule ID: 24847884

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

Description: The molecule is a non-ionic gadolinium chelate having a macrocyclic triamine framework. It is used as a paramagnetic contrast agent in magnetic resonance imaging (MRI). It has a role as a MRI contrast agent.

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

SELFIES: [C][N][=C][Branch1][C][O-1][C][N][Branch2][Ring1][#C][C][C][N][Branch2][Ring1][Ring1][C][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][Branch1][C][O-1][=N][C][C][C][=Branch1][C][=O][O-1][C][C][=Branch1][C][=O][O].[Gd+3]

InChI: InChI=1S/C16H29N5O8.Gd/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);/q;+3/p-3

Molecular Properties:
- Polar Surface Area: 188.0 Ų
- LogP: nan