Gadodiamide - 10mM in Water , CAS No.122795-43-1

CAS: 122795-43-1 Cat. No.: G420980 Formule: C₁₆H₂₆GdN₅O₈.xH₂O Poids moléculaire: 591.67

GRADE & PURITY 10mM in Water

Synonyms

A921896 | BCP28893 | AB01568258_01 | gadodiamide | Omniscan (TN) | Q2031078 | s1751 | Gadodiamide hydrate | DTXCID6028573 | DTXSID9048647 | CAS-122795-43-1 | CCG-270164 | AKOS015967052 | NCGC00182547-01 | SCHEMBL3175139 | D01645 | NCGC00182547-02 | Omnisc

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Specifications

Synonymes

A921896 | BCP28893 | AB01568258_01 | gadodiamide | Omniscan (TN) | Q2031078 | s1751 | Gadodiamide hydrate | DTXCID6028573 | DTXSID9048647 | CAS-122795-43-1 | CCG-270164 | AKOS015967052 | NCGC00182547-01 | SCHEMBL3175139 | D01645 | NCGC00182547-02 | Omnisc

Spécifications et pureté

10mM in Water

Mécanismes biochimiques et physiologiques

Non-ionic extracellular gadolinium-based contrast agent for MRI. Decreases both the T 1 and T 2 relaxation times. Blood-brain barrier permeable under pathological conditions only. Displays a short half-life in vivo.

Conditions de stockage de stockage

Store at -80°C

Expédié en

Dry ice packs + Cold packs

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Noms et identifiants

Pubchem Sid

528764729

Sourires canoniques

CNC(=O)CN(CCN(CCN(CC(=O)NC)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].O.[Gd+3]

IUPAC Name

2-[bis[2-[carboxylatomethyl-[2-(methylamino)-2-oxoethyl]amino]ethyl]amino]acetate;gadolinium(3+);hydrate

InChIKey

XPCLDSMKWNNKOM-UHFFFAOYSA-K

INCHI

1S/C16H29N5O8.Gd.H2O/c1-17-12(22)7-20(10-15(26)27)5-3-19(9-14(24)25)4-6-21(11-16(28)29)8-13(23)18-2;;/h3-11H2,1-2H3,(H,17,22)(H,18,23)(H,24,25)(H,26,27)(H,28,29);;1H2/q;+3;/p-3

Isomères SMILES

CNC(=O)CN(CCN(CCN(CC(=O)NC)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].O.[Gd+3]

Poids moléculaire

591.67

Reaxy-Rn

18113544

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=18113544&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Classe Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Alpha amino acid amides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: 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 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 - 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
• Description: 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: hydrate - gadolinium coordination entity

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Propriétés chimiques et physiques

• Poids moléculaire: 591.670 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 13
• Exact Mass: 592.113 Da
• Monoisotopic Mass: 592.113 Da
• Topological Polar Surface Area: 189.000 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 527.000
• 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: 3

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