Multihance (TN)

Catalog Number	ACM113662230-1
CAS	113662-23-0
Structure
Synonyms	Gadobenic acid (INN)
Molecular Weight	667.7
Molecular Formula	C22H28GdN3O11
Canonical SMILES	[H+].[H+].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]
InChI	InChI=1S/C22H31N3O11.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;/h1-5,17H,6-15H2,(H,26,27)(H,28,29)(H,30,31)(H,32,33)(H,34,35);/q;+3/p-3
InChI Key	MXZROTBGJUUXID-UHFFFAOYSA-K
Purity	95%+
Complexity	699
Covalently-Bonded Unit Count	4
Defined Atom Stereocenter Count	0
Exact Mass	668.09649
Heavy Atom Count	37
Hydrogen Bond Acceptor Count	14
Hydrogen Bond Donor Count	2
Monoisotopic Mass	668.09649
Rotatable Bond Count	15
Topological Polar Surface Area	220 Ų