Gadobenate Dimeglumine
2-[2-[carboxylatomethyl-[2-[carboxylatomethyl(carboxymethyl)amino]ethyl]amino]ethyl-(carboxymethyl)amino]-3-phenylmethoxypropanoate;gadolinium(3+);bis((2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol)
Molecular Identity
Gadobenate Dimeglumine
2-[2-[carboxylatomethyl-[2-[carboxylatomethyl(carboxymethyl)amino]ethyl]amino]ethyl-(carboxymethyl)amino]-3-phenylmethoxypropanoate;gadolinium(3+);bis((2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol)
PubChem CID: 6918204
2D Structure
Properties
C36H62GdN5O21
Molecular Formula
1058.10
Molecular Weight
g/mol
1058.3178
Exact Mass
Da
440
TPSA
May have limited oral absorption
14
H-Bond Donors
26
H-Bond Acceptors
860
Complexity
SMILES
Canonical SMILES
SMILES: CNCC(C(C(C(CO)O)O)O)O.CNCC(C(C(C(CO)O)O)O)O.C1=CC=C(C=C1)COCC(C(=O)[O-])N(CCN(CCN(CC(=O)O)CC(=O)[O-])CC(=O)[O-])CC(=O)O.[Gd+3]Isomeric SMILES
SMILES: CNC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O.CNC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O.C1=CC=C(C=C1)COCC(C(=O)[O-])N(CCN(CCN(CC(=O)O)CC(=O)[O-])CC(=O)[O-])CC(=O)O.[Gd+3]Synonyms(20)
Gadobenate dimeglumineGd-Bopta/dimegMultihanceGadobenic acid dimeglumine saltMultihance Multipack127000-20-8B-19036/7Gadobenate MeglumineGadobenic acid meglumine3Q6PPC19PODTXSID20925761D-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)B19036/7Gadobenoate dimeglumineRefChem:55242
Data from PubChem (NCBI)
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