1,2,2-tris-(4-methylphenyl)sulfonyl-3-(phenylmethyl)-1,4,7,10-tetrazacyclododecane

Systemtic Name: 1,2,2-tris-(4-methylphenyl)sulfonyl-3-(phenylmethyl)-1,4,7,10-tetrazacyclododecane Openeye Name: 3-benzyl-1,2,2-tris(p-tolylsulfonyl)-1,4,7,10-tetrazacyclododecane CAS Name: 1,2,2-tris-(4-methylphenyl)sulfonyl-3-(phenylmethyl)-1,4,7,10-tetrazacyclododecane IUPAC Name: 3-benzyl-1,2,2-tris-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane Traditional Name: 3-benzyl-1,2,2-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)C2(C(NCCNCCNCCN2S(=O)(=O)C3=CC=C(C=C3)C)CC4=CC=CC=C4)S(=O)(=O)C5=CC=C(C=C5)C

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)C2(C(NCCNCCNCCN2S(=O)(=O)C3=CC=C(C=C3)C)CC4=CC=CC=C4)S(=O)(=O)C5=CC=C(C=C5)C

InChI

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