1,4,7-Tritosyl-1,4,7,10-tetraazacyclododecane
1,4,7-tris-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane
Also Known As: 1,4,7-Tritosyl-1,4,7,10-tetraazacyclododecane|ACMC-20byh9|Gadobutrol Impurity 114|CS3174|NCI60_027718|1,4,7-tris-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane|1,4,7-tris(p-tolylsulfonyl)-1,4,7,10-tetrazacyclododecane|1,4,7-TRIS(4-METHYLBENZENESULFONYL)-1,4,7,10-TETRAAZACYCLODODECANE|1,4,7,10-Tetraazacyclododecane, 1,4,7-tris[(4-methylphenyl)sulfonyl]-|4,7,10-tris(p-toluenesulfonyl)-1,4,7,10-tetraazacyclododecane|1,4,7-Tris(4-methylphenylsulfonyl)-1,4,7,10-tetraazacyclododecane|1,4,7-Tris((4-methylphenyl)sulfonyl)-1,4,7,10-tetraazacyclododecane|1,4,7-Tris(4-methylbenzene-1-sulfonyl)-1,4,7,10-tetraazacyclododecane|1,4,7-Tris[(4-methylphenyl)sulfonyl]-1,4,7,10-tetraazacyclododecane
| Molecular Formula | C29H38N4O6S3 |
|---|---|
| Molecular Weight | 634.1954 g/mol |
| LogP | 3.2 |
| Topological Polar Surface Area | 149.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 10 |
| Rotatable Bonds | 6 |
| Exact Mass | 634.1954 |
| Monoisotopic Mass | 634.1954 |
| Heavy Atoms | 42 |
| Complexity | 1090.0 |
Chemical Identifiers
| CAS Number | 94530-07-1 |
|---|---|
| SMILES | CC1=CC=C(C=C1)S(=O)(=O)N2CCNCCN(CCN(CC2)S(=O)(=O)C3=CC=C(C=C3)C)S(=O)(=O)C4=CC=C(C=C4)C |
| InChIKey | DSXJEODHPCMQEG-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
1,4,7-Tritosyl-1,4,7,10-tetraazacyclododecane (CAS 94530-07-1), with molecular formula C29H38N4O6S3 and molecular weight 634.1954 g/mol. IUPAC: 1,4,7-tris-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane.