3-methylidene-1,5,9-tris-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane

Systemtic Name: 3-methylidene-1,5,9-tris-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane Openeye Name: 3-methylene-1,5,9-tris(p-tolylsulfonyl)-1,5,9-triazacyclododecane CAS Name: 3-methylene-1,5,9-tris-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane IUPAC Name: 3-methylidene-1,5,9-tris-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane Traditional Name: 3-methylene-1,5,9-tritosyl-1,5,9-triazacyclododecane Formula: C31H39N3O6S3 MolecularWeight: 645.85286

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)N2CCCN(CC(=C)CN(CCC2)S(=O)(=O)C3=CC=C(C=C3)C)S(=O)(=O)C4=CC=C(C=C4)C

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CCCN(CC(=C)CN(CCC2)S(=O)(=O)C3=CC=C(C=C3)C)S(=O)(=O)C4=CC=C(C=C4)C

InChI

InChI=1S/C31H39N3O6S3/c1-25-7-13-29(14-8-25)41(35,36)32-19-5-21-33(42(37,38)30-15-9-26(2)10-16-30)23-28(4)24-34(22-6-20-32)43(39,40)31-17-11-27(3)12-18-31/h7-18H,4-6,19-24H2,1-3H3