CID 71461073 - ≥98% , CAS No.1414376-85-4

CAS: 1414376-85-4 Cat. No.: C935618 PubChem CID: 71461073

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Action Type

AGONIST

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1(C2CC=C(C1C2)C[N+](C)(C)CC3=CC=C(C=C3)C4=CC=CC=C4I)C.[I-]
• IUPAC Name: [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-[[4-(2-iodophenyl)phenyl]methyl]-dimethylazanium;iodide
• InChIKey: UHSBTJDUAWBQGE-IUQUCOCYSA-M
• INCHI: 1S/C25H31IN.HI/c1-25(2)21-14-13-20(23(25)15-21)17-27(3,4)16-18-9-11-19(12-10-18)22-7-5-6-8-24(22)26;/h5-13,21,23H,14-17H2,1-4H3;1H/q+1;/p-1/t21-,23-;/m0./s1
• Isomeric SMILES: CC1([C@H]2CC=C([C@@H]1C2)C[N+](C)(C)CC3=CC=C(C=C3)C4=CC=CC=C4I)C.[I-]
• PubChem CID: 71461073

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Biphenyls and derivatives
• Alternative Parents: Bicyclic monoterpenoids Aromatic monoterpenoids Phenylmethylamines Benzylamines Iodobenzenes Aralkylamines Aryl iodides Tetraalkylammonium salts Organopnictogen compounds Organoiodides Organic iodide salts Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Biphenyl - Aromatic monoterpenoid - Bicyclic monoterpenoid - Pinane monoterpenoid - Monoterpenoid - Benzylamine - Phenylmethylamine - Halobenzene - Iodobenzene - Aralkylamine - Aryl iodide - Aryl halide - Tetraalkylammonium salt - Quaternary ammonium salt - Organoiodide - Organohalogen compound - Organic nitrogen compound - Amine - Organic iodide salt - Hydrocarbon derivative - Organopnictogen compound - Organonitrogen compound - Organic salt - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
• 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: 599.300 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 5
• Exact Mass: 599.055 Da
• Monoisotopic Mass: 599.055 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 555.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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: 2

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