1,4,7-tris-(4-methylphenyl)sulfonyl-10-(phenylmethyl)-1,4,7,10-tetrazacyclododecane

Systemtic Name: 1,4,7-tris-(4-methylphenyl)sulfonyl-10-(phenylmethyl)-1,4,7,10-tetrazacyclododecane Openeye Name: 1-benzyl-4,7,10-tris(p-tolylsulfonyl)-1,4,7,10-tetrazacyclododecane CAS Name: 1,4,7-tris-(4-methylphenyl)sulfonyl-10-(phenylmethyl)-1,4,7,10-tetrazacyclododecane IUPAC Name: 1-benzyl-4,7,10-tris-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane Traditional Name: 1-benzyl-4,7,10-tritosyl-1,4,7,10-tetrazacyclododecane Formula: C36H44N4O6S3 MolecularWeight: 724.95276

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Descriptors Computed from Structure

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)CC5=CC=CC=C5

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)CC5=CC=CC=C5

InChI

InChI=1S/C36H44N4O6S3/c1-30-9-15-34(16-10-30)47(41,42)38-23-21-37(29-33-7-5-4-6-8-33)22-24-39(48(43,44)35-17-11-31(2)12-18-35)26-28-40(27-25-38)49(45,46)36-19-13-32(3)14-20-36/h4-20H,21-29H2,1-3H3