Meglumine gadobenate
[CAS# 127000-20-8]

Identification

• Name: Meglumine gadobenate
• Synonyms: 3-Benzyloxy-2-[2-[2-[Bis(2-Oxido-2-Oxo-Ethyl)Amino]Ethyl-(2-Oxido-2-Oxo-Ethyl)Amino]Ethyl-(2-Oxido-2-Oxo-Ethyl)Amino]Propanoate; Gadolinium(+3) Cation; Hydron; (2R,3R,4R,5S)-6-Methylaminohexane-1,2,3,4,5-Pentol; 3-Benzyloxy-2-[2-[2-[Bis(2-Oxido-2-Oxoethyl)Amino]Ethyl-(2-Oxido-2-Oxoethyl)Amino]Ethyl-(2-Oxido-2-Oxoethyl)Amino]Propanoate; Gadolinium(+3) Cation
• Molecular Formula: C₃₆H₆₂GdN₅O₂₁
• Molecular Weight: 1058.16
• CAS Registry Number: 127000-20-8
• SMILES: [Gd+3].[C@H](O)([C@H](O)[C@H](O)CO)[C@@H](O)CNC.[C@H](O)([C@H](O)[C@H](O)CO)[C@@H](O)CNC.[H+].[H+].C1=C(COCC(N(CCN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O)CC([O-])=O)C([O-])=O)C=CC=C1
• InChI: 1S/C22H31N3O11.2C7H17NO5.Gd/c26-18(27)10-23(6-7-24(11-19(28)29)12-20(30)31)8-9-25(13-21(32)33)17(22(34)35)15-36-14-16-4-2-1-3-5-16;2*1-8-2-4(10)6(12)7(13)5(11)3-9;/h1-5,17H,6-15H2,(H,26,27)(H,28,29)(H,30,31)(H,32,33)(H,34,35);2*4-13H,2-3H2,1H3;/q;;;+3/p-3/t;2*4-,5+,6+,7+;/m.00./s1
• InChIKey: OCDAWJYGVOLXGZ-VPVMAENOSA-K