Gadobenate Dimeglumine
TL;DR: Gadobenate Dimeglumine (CAS 1270015-21-8) is a chemical compound with molecular formula C36H62GdN5O21 and molecular weight 1058.3179 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
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)
Also Known As: Gadobenate dimeglumine, Multihance, Gadobenic acid, Gd-Bopta/dimeg, hydron
Technical Specifications
| Molecular Formula | C36H62GdN5O21 |
| Molecular Weight | 1058.3179 g/mol |
| XLogP | -11.8199 |
| Topological Polar Surface Area (TPSA) | 446.0 Ų |
| Hydrogen Bond Donors | 14 |
| Hydrogen Bond Acceptors | 26 |
| Rotatable Bonds | 27 |
| Exact Mass | 1058.3179 Da |
| Heavy Atoms | 63 |
| Complexity | 833.0 |
| 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] |
| InChIKey | OCDAWJYGVOLXGZ-VPVMAENOSA-K |
Chemical Property Profile of Gadobenate Dimeglumine
Property Insights of Gadobenate Dimeglumine
The XLogP value of -11.8199 indicates that Gadobenate Dimeglumine is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 446.0 Ų indicates high polarity, suggesting Gadobenate Dimeglumine may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Gadobenate Dimeglumine has 14 hydrogen bond donor(s) and 26 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
What is the CAS number of Gadobenate Dimeglumine?
The CAS number of Gadobenate Dimeglumine is 1270015-21-8.
What is the molecular formula of Gadobenate Dimeglumine?
The molecular formula of Gadobenate Dimeglumine is C36H62GdN5O21.
What is the molecular weight of Gadobenate Dimeglumine?
The molecular weight of Gadobenate Dimeglumine is 1058.3179 g/mol.
Where can I buy Gadobenate Dimeglumine?
You can request a quote for Gadobenate Dimeglumine directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Gadobenate Dimeglumine?
Yes, CoreyChem provides custom synthesis services for Gadobenate Dimeglumine and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.