Iopentol , CAS No.89797-00-2

CAS: 89797-00-2 Cat. No.: I340599 Fórmula: C₂₀H₂₈I₃N₃O₉ Peso molecular: 835.16

Synonyms

1,3-Benzenedicarboxamide, 5-(acetyl(2-hydroxy-3-methoxypropyl)amino)-N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodo- | IOPENTOL [USAN] | MS-31552 | HY-142121 | UNII-7D6XWX076T | IOPENTOL [INN] | Q6063892 | CPD. 5411 | FT-0627282 | 7D6XWX076T | N,N'-bis(2,3-d

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

1,3-Benzenedicarboxamide, 5-(acetyl(2-hydroxy-3-methoxypropyl)amino)-N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodo- | IOPENTOL [USAN] | MS-31552 | HY-142121 | UNII-7D6XWX076T | IOPENTOL [INN] | Q6063892 | CPD. 5411 | FT-0627282 | 7D6XWX076T | N,N'-bis(2,3-d

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

Sonrisas canónicas

CC(=O)N(CC(COC)O)C1=C(C(=C(C(=C1I)C(=O)NCC(CO)O)I)C(=O)NCC(CO)O)I

IUPAC Name

5-[acetyl-(2-hydroxy-3-methoxypropyl)amino]-1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide

InChIKey

IUNJANQVIJDFTQ-UHFFFAOYSA-N

INCHI

1S/C20H28I3N3O9/c1-9(29)26(5-12(32)8-35-2)18-16(22)13(19(33)24-3-10(30)6-27)15(21)14(17(18)23)20(34)25-4-11(31)7-28/h10-12,27-28,30-32H,3-8H2,1-2H3,(H,24,33)(H,25,34)

Isómeros SMILES

CC(=O)N(CC(COC)O)C1=C(C(=C(C(=C1I)C(=O)NCC(CO)O)I)C(=O)NCC(CO)O)I

Peso molecular

835.16

Reaxy-Rn

7062221

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7062221&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Acylaminobenzoic acid and derivatives
• Alternative Parents: O-haloacetanilides P-haloacetanilides 2-halobenzoic acids and derivatives 4-halobenzoic acids and derivatives Benzamides Benzoyl derivatives Iodobenzenes Aryl iodides Vinylogous halides Acetamides Tertiary carboxylic acid amides Secondary alcohols Secondary carboxylic acid amides Dialkyl ethers Organonitrogen compounds Organoiodides Organic oxides Primary alcohols Hydrocarbon derivatives Carbonyl compounds Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Acylaminobenzoic acid or derivatives - O-haloacetanilide - P-haloacetanilide - Haloacetanilide - Acetanilide - Halobenzoic acid or derivatives - 4-halobenzoic acid or derivatives - 2-halobenzoic acid or derivatives - Benzamide - Anilide - Benzoyl - Iodobenzene - Halobenzene - Aryl halide - Aryl iodide - Acetamide - Vinylogous halide - Tertiary carboxylic acid amide - Secondary alcohol - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Dialkyl ether - Ether - Organooxygen compound - Organic nitrogen compound - Alcohol - Primary alcohol - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organonitrogen compound - Organohalogen compound - Organoiodide - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated.
• 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

Propiedades químicas y físicas

• Peso molecular: 835.200 g/mol
• XLogP3: -2.500
• Hydrogen Bond Donor Count: 7
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 13
• Exact Mass: 834.896 Da
• Monoisotopic Mass: 834.896 Da
• Topological Polar Surface Area: 189.000 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 668.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 3
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Preguntas frecuentes

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 89797-00-2, the molecular formula is C20H28I3N3O9, and the molecular weight is 835.16 g/mol. InChIKey IUNJANQVIJDFTQ-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.