Ioxaglate Sodium , CAS No.67992-58-9

CAS: 67992-58-9 Cat. No.: I332308 Fórmula: C₂₄H₂₀I₆N₅NaO₈ Peso molecular: 1290.86 PubChem CID: 23688359

Synonyms

HQ43CN02U9 | IOXAGLATE SODIUM [VANDF] | SCHEMBL492669 | Sodium 3-((((3-(acetylmethylamino)-2,4,6-triiodo-5-((methylamino)carbonyl)benzoyl)amino)acetyl)amino)-5-(((2-hydroxyethyl)amino)carbonyl)-2,4,6-triiodobenzoate | Benzoic acid, 3-((((3-(acetylmethylam

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Visão geral

Ioxaglate Sodium is used as a contrast agent in X-Ray imaging.

Specifications

Sinónimos

HQ43CN02U9 | IOXAGLATE SODIUM [VANDF] | SCHEMBL492669 | Sodium 3-((((3-(acetylmethylamino)-2,4,6-triiodo-5-((methylamino)carbonyl)benzoyl)amino)acetyl)amino)-5-(((2-hydroxyethyl)amino)carbonyl)-2,4,6-triiodobenzoate | Benzoic acid, 3-((((3-(acetylmethylam

Condições de armazenamento de armazenamento

Store at -20°C

Enviado em

Ice chest + Ice pads

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Nomes e identificadores

Sorrisos canónicos

CC(=O)N(C)C1=C(C(=C(C(=C1I)C(=O)NCC(=O)NC2=C(C(=C(C(=C2I)C(=O)[O-])I)C(=O)NCCO)I)I)C(=O)NC)I.[Na+]

IUPAC Name

sodium;3-[[2-[[3-[acetyl(methyl)amino]-2,4,6-triiodo-5-(methylcarbamoyl)benzoyl]amino]acetyl]amino]-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodobenzoate

InChIKey

MBVDCEVFLAONHO-UHFFFAOYSA-M

INCHI

1S/C24H21I6N5O8.Na/c1-7(37)35(3)20-17(29)10(21(39)31-2)13(25)11(18(20)30)23(41)33-6-8(38)34-19-15(27)9(22(40)32-4-5-36)14(26)12(16(19)28)24(42)43;/h36H,4-6H2,1-3H3,(H,31,39)(H,32,40)(H,33,41)(H,34,38)(H,42,43);/q;+1/p-1

SMILES isoméricas

CC(=O)N(C)C1=C(C(=C(C(=C1I)C(=O)NCC(=O)NC2=C(C(=C(C(=C2I)C(=O)[O-])I)C(=O)NCCO)I)I)C(=O)NC)I.[Na+]

PubChem CID

23688359

Peso molecular

1290.86

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Anilides
        • Level5 Acetanilides
          • Level6 Haloacetanilides
            • Level7 O-haloacetanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Acetanilides - Haloacetanilides
• Direct Parent: O-haloacetanilides
• Alternative Parents: P-haloacetanilides 2-halobenzoic acids 4-halobenzoic acids Halobenzoic acids Benzoic acids 1-carboxy-2-haloaromatic compounds Benzoyl derivatives Iodobenzenes Aryl iodides Tertiary carboxylic acid amides Acetamides Vinylogous halides Propargyl-type 1,3-dipolar organic compounds Alkanolamines Organic metal halides Carboximidic acids Monocarboxylic acids and derivatives Organopnictogen compounds Primary alcohols Organic zwitterions Carbonyl compounds Organic oxides Organoiodides Hydrocarbon derivatives Organic sodium salts
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: O-haloacetanilide - P-haloacetanilide - 2-halobenzoic acid or derivatives - 4-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - 2-halobenzoic acid - 4-halobenzoic acid - Halobenzoic acid - Benzoic acid or derivatives - Benzoic acid - Benzoyl - 1-carboxy-2-haloaromatic compound - Halobenzene - Iodobenzene - Aryl halide - Aryl iodide - Tertiary carboxylic acid amide - Acetamide - Vinylogous halide - Carboxamide group - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic metal halide - Carboximidic acid - Carboximidic acid derivative - Carboxylic acid derivative - Carboxylic acid - Organic alkali metal salt - Monocarboxylic acid or derivatives - Alkanolamine - Organic oxide - Hydrocarbon derivative - Organic zwitterion - Organopnictogen compound - Organic salt - Organic oxygen compound - Carbonyl group - Organohalogen compound - Organoiodide - Organonitrogen compound - Organooxygen compound - Primary alcohol - Alcohol - Organic sodium salt - Organic nitrogen compound - Aromatic homomonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as o-haloacetanilides. These are organic compounds containing an acetamide group conjugated to a phenyl group, which is in turn ortho-substituted with a halogen atom.
• External Descriptors: Not available

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

Propriedades químicas e físicas

• Peso molecular: 1290.900 g/mol
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 10
• Exact Mass: 1290.55 Da
• Monoisotopic Mass: 1290.55 Da
• Topological Polar Surface Area: 197.000 Ų
• Heavy Atom Count: 44
• Formal Charge: 0
• Complexity: 1100.000
• 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

XLogP3