1,4,7,10-Tetratosyl-1,4,7,10-tetraazacyclododecane - ≥98% , CAS No.52667-88-6

CAS: 52667-88-6 Cat. No.: T331339 Molecular Weight: 789.02 EC Number: 414-030-0 PubChem CID: 2802555

GRADE & PURITY ≥98%

Synonyms

AKOS001586436 | DTXSID70384364 | 1,4,7,10-Tetratosyl-1,4,7,10-tetraazacyclododecane, technical grade | SCHEMBL565301 | 1,4,7,10-Tetratosyl-1,4,7,10-tetraazacyclododecane | FT-0769352 | 1,4,7,10-tetrakis-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododeca

Storage

Room temperature

Shipped In

Normal

Overview

Product Application:

1,4,7,10-Tetratosyl-1,4,7,10-tetraazacyclododecane is a macrocylce used as a modifier for the preparation of electrodes used to study the electrochemical behavior of nicotinamide. Coated wire chromium(III) ion-selective electrode can also be prepared based on 1,4,7,10-Tetratosyl-1,4,7,10-tetraazacyclododecane.

Specifications

Synonyms

AKOS001586436 | DTXSID70384364 | 1, 4, 7, 10-Tetratosyl-1, 4, 7, 10-tetraazacyclododecane, technical grade | SCHEMBL565301 | 1, 4, 7, 10-Tetratosyl-1, 4, 7, 10-tetraazacyclododecane | FT-0769352 | 1, 4, 7, 10-tetrakis-(4-methylphenyl)sulfonyl-1, 4, 7, 10-tetrazacyclododeca

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488194066
• Canonical Smiles: CC1=CC=C(C=C1)S(=O)(=O)N2CCN(CCN(CCN(CC2)S(=O)(=O)C3=CC=C(C=C3)C)S(=O)(=O)C4=CC=C(C=C4)C)S(=O)(=O)C5=CC=C(C=C5)C
• IUPAC Name: 1,4,7,10-tetrakis-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane
• InChIKey: SKTWVKMQYXXWNY-UHFFFAOYSA-N
• INCHI: 1S/C36H44N4O8S4/c1-29-5-13-33(14-6-29)49(41,42)37-21-23-38(50(43,44)34-15-7-30(2)8-16-34)25-27-40(52(47,48)36-19-11-32(4)12-20-36)28-26-39(24-22-37)51(45,46)35-17-9-31(3)10-18-35/h5-20H,21-28H2,1-4H3
• Isomeric SMILES: CC1=CC=C(C=C1)S(=O)(=O)N2CCN(CCN(CCN(CC2)S(=O)(=O)C3=CC=C(C=C3)C)S(=O)(=O)C4=CC=C(C=C4)C)S(=O)(=O)C5=CC=C(C=C5)C
• PubChem CID: 2802555
• Molecular Weight: 789.02

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Toluenes
        • Level5 Tosyl compounds
          • Level6 P-toluenesulfonamides
            • Level7 N,N-disubstituted p-toluenesulfonamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Toluenes
• Intermediate Tree Nodes: Tosyl compounds - P-toluenesulfonamides
• Direct Parent: N,N-disubstituted p-toluenesulfonamides
• Alternative Parents: Benzenesulfonamides Benzenesulfonyl compounds Organosulfonamides Sulfonyls Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N,n-disubstituted p-toluenesulfonamide - Benzenesulfonamide - Benzenesulfonyl group - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Organoheterocyclic compound - Azacycle - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organosulfur compound - Organonitrogen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n,n-disubstituted p-toluenesulfonamides. These are p-toluenesulfonamide derivatives in which the sulfonamide moiety is N,N-disubstituted.
• 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: 789.000 g/mol
• XLogP3: 4.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 8
• Exact Mass: 788.204 Da
• Monoisotopic Mass: 788.204 Da
• Topological Polar Surface Area: 183.000 Ų
• Heavy Atom Count: 52
• Formal Charge: 0
• Complexity: 1310.000
• 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: 1