1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[4,10-bis(carboxylatomethyl)-7-[(2R)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+)

2.1.2 InChI

InChI=1S/C18H34N4O9.Gd/c23-12-14(15(25)13-24)22-7-5-20(10-17(28)29)3-1-19(9-16(26)27)2-4-21(6-8-22)11-18(30)31;/h14-15,23-25H,1-13H2,(H,26,27)(H,28,29)(H,30,31);/q;+3/p-3/t14-,15?;/m1./s1

2.1.3 InChI Key

ZPDFIIGFYAHNSK-FUISWZMFSA-K

2.1.4 Canonical SMILES

C1CN(CCN(CCN(CCN1CC(=O)[O-])CC(=O)[O-])C(CO)C(CO)O)CC(=O)[O-].[Gd+3]

2.1.5 Isomeric SMILES

C1CN(CCN(CCN(CCN1CC(=O)[O-])CC(=O)[O-])[C@H](CO)C(CO)O)CC(=O)[O-].[Gd+3]

2.2 Create Date

2012-03-21

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₃₁GdN₄O₉
Molecular Weight	604.7 g/mol
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	13
Rotatable Bond Count	2
Exact Mass	605.13321 g/mol
Monoisotopic Mass	605.13321 g/mol
Topological Polar Surface Area	194 A^2
Heavy Atom Count	32
Formal Charge	0
Complexity	555
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

Gadobutrol

Gadobutrol

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