Gadobenate dimeglumine

Catalog Number	ACM127000208-1
CAS	127000-20-8
Synonyms	2-[2-[2-[Bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-3-phenylmethoxypropanoic acid
Molecular Weight	513.5
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
Melting Point	124 °C
Purity	99%
Complexity	727
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Exact Mass	513.19585881
Heavy Atom Count	36
Hydrogen Bond Acceptor Count	14
Hydrogen Bond Donor Count	5
Monoisotopic Mass	513.19585881
Rotatable Bond Count	20
Topological Polar Surface Area	205 Ų