gadolinium(3+); 2-[2-[(2-oxidanidyl-2-oxidanylidene-ethyl)-[2-[(2-oxidanidyl-2-oxidanylidene-ethyl)-[3-oxidanylidene-3-[2-[2-[2-[2-(pentacosa-10,12-diynoylamino)ethoxy]ethoxy]ethoxy]ethylamino]propyl]amino]ethyl]amino]ethyl-[3-oxidanylidene-3-[2-[2-[2-[2-(pentacosa-10,12-diynoylamino)ethoxy]ethoxy]ethoxy]ethylamino]propyl]amino]ethanoate

Systemtic Name: gadolinium(3+); 2-[2-[(2-oxidanidyl-2-oxidanylidene-ethyl)-[2-[(2-oxidanidyl-2-oxidanylidene-ethyl)-[3-oxidanylidene-3-[2-[2-[2-[2-(pentacosa-10,12-diynoylamino)ethoxy]ethoxy]ethoxy]ethylamino]propyl]amino]ethyl]amino]ethyl-[3-oxidanylidene-3-[2-[2-[2-[2-(pentacosa-10,12-diynoylamino)ethoxy]ethoxy]ethoxy]ethylamino]propyl]amino]ethanoate Openeye Name: gadolinium(3+); 2-[2-[(2-oxido-2-oxo-ethyl)-[2-[(2-oxido-2-oxo-ethyl)-[3-oxo-3-[2-[2-[2-[2-(pentacosa-10,12-diynoylamino)ethoxy]ethoxy]ethoxy]ethylamino]propyl]amino]ethyl]amino]ethyl-[3-oxo-3-[2-[2-[2-[2-(pentacosa-10,12-diynoylamino)ethoxy]ethoxy]ethoxy]ethylamino]propyl]amino]acetate CAS Name: gadolinium(3+); 2-[2-[(2-oxido-2-oxoethyl)-[2-[(2-oxido-2-oxoethyl)-[3-oxo-3-[2-[2-[2-[2-(1-oxopentacosa-10,12-diynylamino)ethoxy]ethoxy]ethoxy]ethylamino]propyl]amino]ethyl]amino]ethyl-[3-oxo-3-[2-[2-[2-[2-(1-oxopentacosa-10,12-diynylamino)ethoxy]ethoxy]ethoxy]ethylamino]propyl]amino]acetate IUPAC Name: gadolinium(3+); 2-[2-[(2-oxido-2-oxoethyl)-[2-[(2-oxido-2-oxoethyl)-[3-oxo-3-[2-[2-[2-[2-(pentacosa-10,12-diynoylamino)ethoxy]ethoxy]ethoxy]ethylamino]propyl]amino]ethyl]amino]ethyl-[3-oxo-3-[2-[2-[2-[2-(pentacosa-10,12-diynoylamino)ethoxy]ethoxy]ethoxy]ethylamino]propyl]amino]acetate Traditional Name: gadolinium(3+); 2-[2-[(2-keto-2-oxido-ethyl)-[2-[(2-keto-2-oxido-ethyl)-[3-keto-3-[2-[2-[2-[2-(pentacosa-10,12-diynoylamino)ethoxy]ethoxy]ethoxy]ethylamino]propyl]amino]ethyl]amino]ethyl-[3-keto-3-[2-[2-[2-[2-(pentacosa-10,12-diynoylamino)ethoxy]ethoxy]ethoxy]ethylamino]propyl]amino]acetate Formula: C82H140GdN7O16 MolecularWeight: 1637.2763

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCC#CC#CCCCCCCCCC(=O)NCCOCCOCCOCCNC(=O)CCN(CCN(CCN(CCC(=O)NCCOCCOCCOCCNC(=O)CCCCCCCCC#CC#CCCCCCCCCCCCC)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Gd+3]

Isomeric SMILES

CCCCCCCCCCCCC#CC#CCCCCCCCCC(=O)NCCOCCOCCOCCNC(=O)CCN(CCN(CCN(CCC(=O)NCCOCCOCCOCCNC(=O)CCCCCCCCC#CC#CCCCCCCCCCCCC)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Gd+3]

InChI

InChI=1S/C82H143N7O16.Gd/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-76(90)83-51-61-100-65-69-104-71-67-102-63-53-85-78(92)49-55-87(73-80(94)95)57-59-89(75-82(98)99)60-58-88(74-81(96)97)56-50-79(93)86-54-64-103-68-72-105-70-66-101-62-52-84-77(91)48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h3-24,33-75H2,1-2H3,(H,83,90)(H,84,91)(H,85,92)(H,86,93)(H,94,95)(H,96,97)(H,98,99);/q;+3/p-3