N-Desmethyl Iomeprol - ≥98% , CAS No.77868-40-7

CAS: 77868-40-7 Cat. No.: N768583 Molecular Weight: 763.06 PubChem CID: 10908853

GRADE & PURITY ≥98%

Storage

Store at 2-8°C,Argon charged,Desiccated

Shipped In

Wet ice

Specifications

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Argon charged, Desiccated

Shipped In

Wet ice

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

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C(C(CO)O)NC(=O)C1=C(C(=C(C(=C1I)NC(=O)CO)I)C(=O)NCC(CO)O)I
• IUPAC Name: 1-N,3-N-bis(2,3-dihydroxypropyl)-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzene-1,3-dicarboxamide
• InChIKey: ZPJJDGLVOWPGAN-UHFFFAOYSA-N
• INCHI: 1S/C16H20I3N3O8/c17-11-9(15(29)20-1-6(26)3-23)12(18)14(22-8(28)5-25)13(19)10(11)16(30)21-2-7(27)4-24/h6-7,23-27H,1-5H2,(H,20,29)(H,21,30)(H,22,28)
• Isomeric SMILES: C(C(CO)O)NC(=O)C1=C(C(=C(C(=C1I)NC(=O)CO)I)C(=O)NCC(CO)O)I
• PubChem CID: 10908853
• Molecular Weight: 763.06

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: 2-halobenzoic acids and derivatives 4-halobenzoic acids and derivatives Anilides Benzamides Benzoyl derivatives N-arylamides Iodobenzenes Aryl iodides Vinylogous halides Secondary alcohols Secondary carboxylic acid amides Organoiodides Hydrocarbon derivatives Carbonyl compounds Organopnictogen compounds Primary alcohols Organic oxides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Acylaminobenzoic acid or derivatives - Halobenzoic acid or derivatives - 4-halobenzoic acid or derivatives - 2-halobenzoic acid or derivatives - Benzamide - Anilide - Benzoyl - N-arylamide - Halobenzene - Iodobenzene - Aryl halide - Aryl iodide - Vinylogous halide - Carboxamide group - Secondary carboxylic acid amide - Secondary alcohol - Carboxylic acid derivative - Organonitrogen compound - Organoiodide - Organohalogen compound - Hydrocarbon derivative - Alcohol - Carbonyl group - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Primary alcohol - Organic nitrogen compound - 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: 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

Chemical and Physical Properties

• Molecular Weight: 763.060 g/mol
• XLogP3: -2.900
• Hydrogen Bond Donor Count: 8
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 10
• Exact Mass: 762.838 Da
• Monoisotopic Mass: 762.838 Da
• Topological Polar Surface Area: 188.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 562.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1