Loperamide-d6 , CAS No.1189574-93-3

CAS: 1189574-93-3 Cat. No.: L982799 Formula: C₂₉H₃₃ClN₂O₂ Molecular Weight: 483.100

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: [2H]C([2H])([2H])N(C(=O)C(CCN1CCC(CC1)(C2=CC=C(C=C2)Cl)O)(C3=CC=CC=C3)C4=CC=CC=C4)C([2H])([2H])[2H]
• IUPAC Name: 4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenyl-N,N-bis(trideuteriomethyl)butanamide
• InChIKey: RDOIQAHITMMDAJ-WFGJKAKNSA-N
• INCHI: 1S/C29H33ClN2O2/c1-31(2)27(33)29(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-32-20-17-28(34,18-21-32)23-13-15-26(30)16-14-23/h3-16,34H,17-22H2,1-2H3/i1D3,2D3
• Molecular Weight: 483.100

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: Phenylpiperidines Phenylacetamides Chlorobenzenes Aralkylamines N-acyl amines Aryl chlorides Tertiary carboxylic acid amides Tertiary alcohols Trialkylamines Amino acids and derivatives Azacyclic compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diphenylmethane - Phenylpiperidine - Phenylacetamide - Chlorobenzene - Halobenzene - Aralkylamine - Aryl chloride - Aryl halide - N-acyl-amine - Piperidine - Tertiary carboxylic acid amide - Tertiary alcohol - Amino acid or derivatives - Carboxamide group - Tertiary aliphatic amine - Tertiary amine - Organoheterocyclic compound - Azacycle - Carboxylic acid derivative - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Amine - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Alcohol - 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: 483.100 g/mol
• XLogP3: 5.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 7
• Exact Mass: 482.261 Da
• Monoisotopic Mass: 482.261 Da
• Topological Polar Surface Area: 43.800 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 623.000
• Isotope Atom Count: 6
• 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: 1