Gadoteric acid

C₁₆H₂₅GdN₄O₈CAS 72573-82-1558.65 g/mol

Open in Covalent MOL file

Carboxylic acid Tertiary amine

Properties

Molecular formula: C₁₆H₂₅GdN₄O₈
Molar mass: 558.65 g/mol
Exact mass: 559.0914 Da
logP: -6.46Crippen estimate
Polar surface area: 170.7 Å²
H-bond donors / acceptors: 1 / 11
Rotatable bonds: 8

Identifiers

CAS number

72573-82-1

SMILES

O=C([O-])CN1CCN(CC(=O)[O-])CCN(CC(=O)O)CCN(CC(=O)[O-])CC1.[Gd+3]

InChIKey

GFSTXYOTEVLASN-UHFFFAOYSA-K

InChI

InChI=1S/C16H28N4O8.Gd/c21-13(22)9-17-1-2-18(10-14(23)24)5-6-20(12-16(27)28)8-7-19(4-3-17)11-15(25)26;/h1-12H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28);/q;+3/p-3

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

5 names

Gadolinate(1-), [1,4,7,10-tetraazacyclododecane-1,4,7,10-tetraacetato(4-)-κN1,κN4,κN7,κN10,κO1,κO4,κO7,κO10]-, hydrogen (1:1)
Gadolinate(1-), [1,4,7,10-tetraazacyclododecane-1,4,7,10-tetraacetato(4-)-N1,N4,N7,N10,O1,O4,O7,O10]-, hydrogen
Gadolinate(1-), [1,4,7,10-tetraazacyclododecane-1,4,7,10-tetraacetato(4-)-κN1,κN4,κN7,κN10,κO1,κO4,κO7,κO10]-, hydrogen
1,4,7,10-Tetraazacyclododecane-1,4,7,10-tetraacetic acid, gadolinium complex
1,4,7,10-Tetraazacyclododecane, gadolinate(1-) deriv.

Work with Gadoteric acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Gd-dtpa80529-93-796 % similar Disodium ethylenediaminetetraacetate139-33-377 % similar Trisodium edta150-38-977 % similar Tripotassium ethylenediaminetetraacetate17572-97-377 % similar Dipotassium edta2001-94-777 % similar Gadodiamide131410-48-570 % similar Disodium nitrilotriacetate15467-20-670 % similar Ammonium (ethylenediaminetetraacetato)iron(III)21265-50-970 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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