trisodium 2-[5,8-bis(carboxylatomethyl)-3,16,19-trioxo-2,17,18-trioxa-5,8,11,14-tetraaza-1-gadolinabicyclo[9.6.3]icosan-14-yl]acetate pentahydrate

• ChemBase ID: 152769
• Molecular Formular: C18H34GdN4Na3O17
• Molecular Mass: 804.69847
• Monoisotopic Mass: 805.08530649
• SMILES: C1CN(CCN(CC(=O)O[Gd]2OC(=O)CN1CCN(CC(=O)O2)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].O.O.O.O.O.[Na+].[Na+].[Na+]
• Canonical SMILES: [O-]C(=O)CN1CCN2CCN(CC(=O)[O-])CC(=O)O[Gd](OC(=O)C2)OC(=O)CN(CC1)CC(=O)[O-].O.O.O.O.O.[Na+].[Na+].[Na+]
• InChI: InChI=1S/C18H30N4O12.Gd.3Na.5H2O/c23-13(24)7-19(3-5-21(9-15(27)28)10-16(29)30)1-2-20(8-14(25)26)4-6-22(11-17(31)32)12-18(33)34;;;;;;;;;/h1-12H2,(H,23,24)(H,25,26)(H,27,28)(H,29,30)(H,31,32)(H,33,34);;;;;5*1H2/q;+3;3*+1;;;;;/p-6
• InChIKey: IPZHCAJJRGKGIM-UHFFFAOYSA-H

NAMES AND DATABASE IDS

Names

• IUPAC name: trisodium 2-[5,8-bis(carboxylatomethyl)-3,16,19-trioxo-2,17,18-trioxa-5,8,11,14-tetraaza-1-gadolinabicyclo[9.6.3]icosan-14-yl]acetate pentahydrate
• IUPAC Traditional name: trisodium 2-[5,8-bis(carboxylatomethyl)-3,16,19-trioxo-2,17,18-trioxa-5,8,11,14-tetraaza-1-gadolinabicyclo[9.6.3]icosan-14-yl]acetate pentahydrate
• Synonyms: Gadolinium triethylenetetraminehexaacetate trisodium salt pentahydrate; 三乙烯四胺六乙酸钆 三钠盐 五水合物

Database IDs

• MDL Number: MFCD01863060
• PubChem SID: 24871815; 162246912
• PubChem CID: 16213243

CALCULATED PROPERTIES

• Acid pKa: -0.8434348
• H Acceptors: 13
• H Donor: 0
• LogD (pH = 5.5): -10.499231
• LogD (pH = 7.4): -12.664522
• Log P: -8.224795
• Molar Refractivity: 140.2815 cm^3
• Polarizability: 49.103825 Å^3
• Polar Surface Area: 212.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥95.0% (C)
• Empirical Formula (Hill Notation): C18H24GdN4Na3O12 · 5H2O

DETAILS

Sigma Aldrich - 48222

Packaging
1 g in glass bottle