Iodixanol - Moligand™, ≥98% , Diagnostic agent, CAS No.92339-11-2, Diagnostic agent

CAS: 92339-11-2 Cat. No.: I342725 Molecular Weight: 1550.18 EC Number: 618-837-0

GRADE & PURITY Moligand™, ≥98%

Synonyms

CAS-92339-11-2 | Iodixanolum [Latin] | D01474 | 5,5'-[(2-hydroxypropane-1,3-diyl)bis(acetylimino)]bis[N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide] | AC-7610 | NSC760069 | NSC-760069 | 1,3-Benzenedicarboxamide, 5,5'-[(2-hydroxy-1,3

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

Iodixanol is a nonionic, dimeric x-ray contrast medium and a radiopaque medium.

Specifications

Synonyms

CAS-92339-11-2 | Iodixanolum [Latin] | D01474 | 5, 5'-[(2-hydroxypropane-1, 3-diyl)bis(acetylimino)]bis[N, N'-bis(2, 3-dihydroxypropyl)-2, 4, 6-triiodobenzene-1, 3-dicarboxamide] | AC-7610 | NSC760069 | NSC-760069 | 1, 3-Benzenedicarboxamide, 5, 5'-[(2-hydroxy-1, 3

Specifications & Purity

Moligand™, ≥98%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Mechanism of action

Diagnostic agent

Purity

≥98%

Product Properties

• ALogP: -3.4

Names and Identifiers

• Pubchem Sid: 504750704
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504750704
• Canonical Smiles: CC(=O)N(CC(CN(C1=C(C(=C(C(=C1I)C(=O)NCC(CO)O)I)C(=O)NCC(CO)O)I)C(=O)C)O)C2=C(C(=C(C(=C2I)C(=O)NCC(CO)O)I)C(=O)NCC(CO)O)I
• IUPAC Name: 5-[acetyl-[3-[N-acetyl-3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]-2-hydroxypropyl]amino]-1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide
• InChIKey: NBQNWMBBSKPBAY-UHFFFAOYSA-N
• INCHI: 1S/C35H44I6N6O15/c1-13(52)46(30-26(38)20(32(59)42-3-15(54)9-48)24(36)21(27(30)39)33(60)43-4-16(55)10-49)7-19(58)8-47(14(2)53)31-28(40)22(34(61)44-5-17(56)11-50)25(37)23(29(31)41)35(62)45-6-18(57)12-51/h15-19,48-51,54-58H,3-12H2,1-2H3,(H,42,59)(H,43,60)(H,44,61)(H,45,62)
• Isomeric SMILES: CC(=O)N(CC(CN(C1=C(C(=C(C(=C1I)C(=O)NCC(CO)O)I)C(=O)NCC(CO)O)I)C(=O)C)O)C2=C(C(=C(C(=C2I)C(=O)NCC(CO)O)I)C(=O)NCC(CO)O)I
• Molecular Weight: 1550.18
• Reaxy-Rn: 7245697
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7245697&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Acylaminobenzoic acid and derivatives
• Alternative Parents: P-haloacetanilides O-haloacetanilides 2-halobenzoic acids and derivatives 4-halobenzoic acids and derivatives Benzamides Benzoyl derivatives Iodobenzenes Aryl iodides Vinylogous halides Tertiary carboxylic acid amides Acetamides Secondary carboxylic acid amides Secondary alcohols Carbonyl compounds Hydrocarbon derivatives Organic oxides Organoiodides Organonitrogen compounds Organopnictogen compounds Primary alcohols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Acylaminobenzoic acid or derivatives - O-haloacetanilide - P-haloacetanilide - Haloacetanilide - Acetanilide - 2-halobenzoic acid or derivatives - 4-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzamide - Anilide - Benzoyl - Iodobenzene - Halobenzene - Aryl iodide - Aryl halide - Vinylogous halide - Tertiary carboxylic acid amide - Acetamide - Carboxamide group - Secondary carboxylic acid amide - Secondary alcohol - Carboxylic acid derivative - Organoiodide - Organohalogen compound - Organic nitrogen compound - Alcohol - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Primary alcohol - Aromatic homomonocyclic compound
• Description: 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: organoiodine compound

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

Associated Targets(non-human)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Almost insoluble in water
• Sensitivity: Moisture sensitive；Air sensitive ；Heat sensitive
• Melt Point(°C): 262-267° C (dec.)
• Molecular Weight: 1550.200 g/mol
• XLogP3: -3.400
• Hydrogen Bond Donor Count: 13
• Hydrogen Bond Acceptor Count: 15
• Rotatable Bond Count: 22
• Exact Mass: 1549.71 Da
• Monoisotopic Mass: 1549.71 Da
• Topological Polar Surface Area: 339.000 Ų
• Heavy Atom Count: 62
• Formal Charge: 0
• Complexity: 1330.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 4
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

1. Naying Qi, Jia Dong, Xiaoyang Cai, Hongtao Fan, Ying Zhang, Chang Liu, Hongguo Wang, Siqi Zhang.  (2024)  Graphene-based nanomaterials for adsorption of iodinated X-ray contrast media from contaminated water: A comparative study.  CHEMOSPHERE,      [PMID:39038712] [10.1016/j.chemosphere.2024.142915]

2. Boxiang Gao, Yan Yan, Shuai Zhang, Zenghui Wu, You Meng, Yuxuan Zhang, Weijun Wang, Yi Shen, Siliang Hu, Bowen Li, He Shao, Pengshan Xie, SenPo Yip, Johnny C. Ho.  (2025)  Precise p-Type Substitutional Doping Enables WS2 p-n Anti-Ambipolar Homojunction Phototransistor Arrays.  ADVANCED FUNCTIONAL MATERIALS,      [PMID:] [10.1002/adfm.202425884]