3,3'-Methylenebis(1-tert-butyl-3-imidazolium Bromide) - ≥98%(N) , CAS No.247902-48-3

CAS: 247902-48-3 Cat. No.: M158353 Molecular Weight: 422.21 EC Number: 834-017-7

GRADE & PURITY ≥98%(N)

Synonyms

1-tert-butyl-3-[(3-tert-butylimidazol-1-ium-1-yl)methyl]imidazol-3-ium;dibromide | 3,3'-Methylenebis(1-tert-butyl-3-imidazolium Bromide) | 1H-Imidazolium, 1,1'-methylenebis[3-(1,1-dimethylethyl)-, dibromide | XJA90248 | M2790 | BS-32177 | 3,3'-Methylenebi

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

1-tert-butyl-3-[(3-tert-butylimidazol-1-ium-1-yl)methyl]imidazol-3-ium;dibromide | 3, 3'-Methylenebis(1-tert-butyl-3-imidazolium Bromide) | 1H-Imidazolium, 1, 1'-methylenebis[3-(1, 1-dimethylethyl)-, dibromide | XJA90248 | M2790 | BS-32177 | 3, 3'-Methylenebi

Specifications & Purity

≥98%(N)

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%(N)

Names and Identifiers

• Canonical Smiles: CC(C)(C)N1C=C[N+](=C1)C[N+]2=CN(C=C2)C(C)(C)C.[Br-].[Br-]
• IUPAC Name: 1-tert-butyl-3-[(3-tert-butylimidazol-1-ium-1-yl)methyl]imidazol-3-ium;dibromide
• InChIKey: WKZMWHMEXVUXBS-UHFFFAOYSA-L
• INCHI: 1S/C15H26N4.2BrH/c1-14(2,3)18-9-7-16(12-18)11-17-8-10-19(13-17)15(4,5)6;;/h7-10,12-13H,11H2,1-6H3;2*1H/q+2;;/p-2
• Isomeric SMILES: CC(C)(C)N1C=C[N+](=C1)C[N+]2=CN(C=C2)C(C)(C)C.[Br-].[Br-]
• Molecular Weight: 422.21
• Reaxy-Rn: 11240125
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11240125&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 Organonitrogen compounds Organic bromide salts Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-substituted imidazole - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic bromide salt - Organic salt - Organonitrogen compound - Organic cation - Aromatic heteromonocyclic 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

Chemical and Physical Properties

• Sensitivity: air sensitive
• Melt Point(°C): 225 °C(dec.)
• Molecular Weight: 422.200 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 422.05 Da
• Monoisotopic Mass: 420.052 Da
• Topological Polar Surface Area: 17.600 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 272.000
• 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