Catalog Number
ACM127000208-1
Product Name
Gadobenate dimeglumine
Category
Heterocyclic Organic Compound
Synonyms
2-[2-[2-[Bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-3-phenylmethoxypropanoic acid
Molecular Formula
C22H31N3O11
Canonical SMILES
C1=CC=C(C=C1)COCC(C(=O)O)N(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O
InChI
InChI=1S/C22H31N3O11/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/h1-5,17H,6-15H2,(H,26,27)(H,28,29)(H,30,31)(H,32,33)(H,34,35)
InChI Key
OEIYJWYTUDFZBH-UHFFFAOYSA-N
Covalently-Bonded Unit Count
1
Defined Atom Stereocenter Count
0
Hydrogen Bond Acceptor Count
14
Hydrogen Bond Donor Count
5
Monoisotopic Mass
513.19585881
Topological Polar Surface Area
205 Ų
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![1,4-Dioxaspiro[4.5]dec-7-ene,8-(4-chlorophenyl)-](https://resource.alfa-chemistry.com/structure/126991-60-4.gif)
