N-Methylhistaprodifen dioxalate salt - ≥95% , CAS No.270079-48-6

CAS: 270079-48-6 Cat. No.: N931443 Molecular Weight: 319.4418007 EC Number: 636-652-3 PubChem CID: 51371166

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CNCCC1=CN=C(N1)CCC(C2=CC=CC=C2)C3=CC=CC=C3.C(=O)(C(=O)O)O.C(=O)(C(=O)O)O
• IUPAC Name: 2-[2-(3,3-diphenylpropyl)-1H-imidazol-5-yl]-N-methylethanamine;oxalic acid
• InChIKey: ZKOVWJDRJCVMKH-UHFFFAOYSA-N
• INCHI: 1S/C21H25N3.2C2H2O4/c1-22-15-14-19-16-23-21(24-19)13-12-20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;2*3-1(4)2(5)6/h2-11,16,20,22H,12-15H2,1H3,(H,23,24);2*(H,3,4)(H,5,6)
• Isomeric SMILES: CNCCC1=CN=C(N1)CCC(C2=CC=CC=C2)C3=CC=CC=C3.C(=O)(C(=O)O)O.C(=O)(C(=O)O)O
• PubChem CID: 51371166
• Molecular Weight: 319.4418007

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylmethanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylmethanes
• Alternative Parents: Aralkylamines Dicarboxylic acids and derivatives Imidazoles Heteroaromatic compounds Dialkylamines Carboxylic acids Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Not available
• Substituents: Diphenylmethane - Aralkylamine - Dicarboxylic acid or derivatives - Azole - Imidazole - Heteroaromatic compound - Carboxylic acid derivative - Carboxylic acid - Secondary aliphatic amine - Secondary amine - Organoheterocyclic compound - Azacycle - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Carbonyl group - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
• 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: 499.500 g/mol
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 10
• Exact Mass: 499.195 Da
• Monoisotopic Mass: 499.195 Da
• Topological Polar Surface Area: 190.000 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 388.000
• 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

XLogP3