Pipenzolate Bromide - ≥95% , CAS No.125-51-9

CAS: 125-51-9 Cat. No.: P1070393 EC Number: 204-741-2 PubChem CID: 657306

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Action Type

ANTAGONIST

Purity

≥95%

Names and Identifiers

Canonical Smiles

CC[N+]1(CCCC(C1)OC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)C.[Br-]

IUPAC Name

(1-ethyl-1-methylpiperidin-1-ium-3-yl) 2-hydroxy-2,2-diphenylacetate;bromide

InChIKey

XEDCWWFPZMHXCM-UHFFFAOYSA-M

INCHI

1S/C22H28NO3.BrH/c1-3-23(2)16-10-15-20(17-23)26-21(24)22(25,18-11-6-4-7-12-18)19-13-8-5-9-14-19;/h4-9,11-14,20,25H,3,10,15-17H2,1-2H3;1H/q+1;/p-1

Isomeric SMILES

CC[N+]1(CCCC(C1)OC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)C.[Br-]

Alternate CAS

125-51-9,13473-38-6 (Parent)

PubChem CID

657306

NSC Number

4347

MeSH Entry Terms

1-ethyl-3-hydroxy-1-methylpiperidinium bromide benzilate;AN 1111;Ila-Med;pipenzolate;pipenzolate bromide;Piptal

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: Piperidines Tetraalkylammonium salts Tertiary alcohols Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organic zwitterions Organic oxides Organic bromide salts Hydrocarbon derivatives Carbonyl compounds Aromatic alcohols Amines
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diphenylmethane - Piperidine - Quaternary ammonium salt - Tertiary alcohol - Tetraalkylammonium salt - Carboxylic acid ester - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Organopnictogen compound - Organic zwitterion - Aromatic alcohol - Amine - Alcohol - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic salt - Organic nitrogen compound - Organic bromide salt - Hydrocarbon derivative - Carbonyl group - Organic oxide - 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: 434.400 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 433.125 Da
• Monoisotopic Mass: 433.125 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 450.000
• 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: 2

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