Compound C16H28GdN5O9

2-[bis[2-[carboxylatomethyl-[2-(methylamino)-2-oxoethyl]amino]ethyl]amino]acetate;gadolinium(3+);hydrate

CAS: 122795-43-1

Molecular Formula	`C16H28GdN5O9`
Molecular Weight	591.67 g/mol
Topological Polar Surface Area	189.0 A2
Hydrogen Bond Donors	3
Hydrogen Bond Acceptors	12
Rotatable Bonds	13
Exact Mass	592.1128
Heavy Atoms	31
Complexity	527.0

Chemical Identifiers

CAS Number	122795-43-1
SMILES	`CNC(=O)CN(CCN(CCN(CC(=O)NC)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].O.[Gd+3]`
InChIKey	`XPCLDSMKWNNKOM-UHFFFAOYSA-K`

📖 Product Overview

Compound C16H28GdN5O9 (CAS: 122795-43-1) is a chemical compound with molecular formula C16H28GdN5O9 and molecular weight 591.67 g/mol. Its IUPAC systematic name is 2-[bis[2-[carboxylatomethyl-[2-(methylamino)-2-oxoethyl]amino]ethyl]amino]acetate;gadolinium(3+);hydrate. Topological Polar Surface Area 189.0 A2 Hydrogen Bond Donors 3 Hydrogen Bond Acceptors 12 Rotatable Bonds 13 Exact Mass 592.1128 Heavy Atoms 31 Complexity 527.0 InChI Key: XPCLDSMKWNNKOM-UHFFFAOYSA-K. SMILES: CNC(=O)CN(CCN(CCN(CC(=O)NC)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].O.[Gd+3].

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