N/A
| Sonrisas canónicas | COCCNC(=O)CN(CCN(CCN(CC(=O)NCCOC)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Gd+3] |
|---|---|
| IUPAC Name | 2-[bis[2-[carboxylatomethyl-[2-(2-methoxyethylamino)-2-oxoethyl]amino]ethyl]amino]acetate;gadolinium(3+) |
| InChIKey | HBEAOBRDTOXWRZ-UHFFFAOYSA-K |
| INCHI | 1S/C20H37N5O10.Gd/c1-34-9-3-21-16(26)11-24(14-19(30)31)7-5-23(13-18(28)29)6-8-25(15-20(32)33)12-17(27)22-4-10-35-2;/h3-15H2,1-2H3,(H,21,26)(H,22,27)(H,28,29)(H,30,31)(H,32,33);/q;+3/p-3 |
| Isómeros SMILES | COCCNC(=O)CN(CCN(CCN(CC(=O)NCCOC)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Gd+3] |
| Peso molecular | 661.76 |
| Reaxy-Rn | 11736544 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11736544&ln= |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Clase | Carboxylic acids and derivatives |
| Subclass | Amino acids, peptides, and analogues |
| Intermediate Tree Nodes | Amino acids and derivatives - Alpha amino acids and derivatives |
| Direct Parent | Alpha amino acid amides |
| Alternative Parents | Alpha amino acids Tricarboxylic acids and derivatives Trialkylamines Secondary carboxylic acid amides Carboxylic acid salts Amino acids Dialkyl ethers Carboxylic acids Organopnictogen compounds Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Alpha-amino acid amide - Alpha-amino acid - Tricarboxylic acid or derivatives - Carboxamide group - Carboxylic acid salt - Secondary carboxylic acid amide - Tertiary amine - Tertiary aliphatic amine - Amino acid - Ether - Dialkyl ether - Carboxylic acid - Carbonyl group - Amine - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organopnictogen compound - Organic zwitterion - Organic salt - Hydrocarbon derivative - Organic oxide - Aliphatic acyclic compound |
| Descripción | This compound belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids. |
| External Descriptors | gadolinium coordination entity |
| Peso molecular | 661.800 g/mol |
|---|---|
| XLogP3 | |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 13 |
| Rotatable Bond Count | 19 |
| Exact Mass | 662.155 Da |
| Monoisotopic Mass | 662.155 Da |
| Topological Polar Surface Area | 207.000 Ų |
| Heavy Atom Count | 36 |
| Formal Charge | 0 |
| Complexity | 614.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 2 |
