1,3-Bis(1-adamantyl)imidazolium chloride - ≥97% , CAS No.131042-78-9

CAS: 131042-78-9 Cat. No.: B281475 Molecular Weight: 372.99

GRADE & PURITY ≥97%

Synonyms

PGYYVTILCOIEOP-UHFFFAOYSA-M | SCHEMBL739941 | 1,3-bis-(1-Adamantyl)imidazolium chloride | 1,3-BIS(1-ADAMANTYL)IMIDAZOLIUM CHLORIDE | 1,3-Di(adamantan-1-yl)-1H-imidazol-3-iumchloride | 1,3-bisadamantyl imidazolium chloride | DTXSID00370573 | 1,3-Di(1-adama

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

PGYYVTILCOIEOP-UHFFFAOYSA-M | SCHEMBL739941 | 1, 3-bis-(1-Adamantyl)imidazolium chloride | 1, 3-BIS(1-ADAMANTYL)IMIDAZOLIUM CHLORIDE | 1, 3-Di(adamantan-1-yl)-1H-imidazol-3-iumchloride | 1, 3-bisadamantyl imidazolium chloride | DTXSID00370573 | 1, 3-Di(1-adama

Specifications & Purity

≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504761223
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504761223
• Canonical Smiles: C1C2CC3CC1CC(C2)(C3)N4C=C[N+](=C4)C56CC7CC(C5)CC(C7)C6.[Cl-]
• IUPAC Name: 1,3-bis(1-adamantyl)imidazol-1-ium;chloride
• InChIKey: PGYYVTILCOIEOP-UHFFFAOYSA-M
• INCHI: 1S/C23H33N2.ClH/c1-2-25(23-12-19-6-20(13-23)8-21(7-19)14-23)15-24(1)22-9-16-3-17(10-22)5-18(4-16)11-22;/h1-2,15-21H,3-14H2;1H/q+1;/p-1
• Isomeric SMILES: C1C2CC3CC1CC(C2)(C3)N4C=C[N+](=C4)C56CC7CC(C5)CC(C7)C6.[Cl-]
• Alternate CAS: 286014-41-3
• Molecular Weight: 372.99
• Reaxy-Rn: 4285486
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4285486&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Imidazoles
        • Level5 Substituted imidazoles
          • Level6 N-substituted imidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Imidazoles
• Intermediate Tree Nodes: Substituted imidazoles
• Direct Parent: N-substituted imidazoles
• Alternative Parents: Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic chloride salts Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-substituted imidazole - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organic chloride salt - Organic salt - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as n-substituted imidazoles. These are heterocyclic compounds containing an imidazole ring substituted at position 1.
• 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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: hygroscopic
• Molecular Weight: 373.000 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 372.233 Da
• Monoisotopic Mass: 372.233 Da
• Topological Polar Surface Area: 8.800 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 448.000
• 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: 2

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