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

Systemtic Name: 9-methyl-3-methylidene-1,5-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane Openeye Name: 9-methyl-3-methylene-1,5-bis(p-tolylsulfonyl)-1,5,9-triazacyclododecane CAS Name: 9-methyl-3-methylene-1,5-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane IUPAC Name: 9-methyl-3-methylidene-1,5-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane Traditional Name: 9-methyl-3-methylene-1,5-ditosyl-1,5,9-triazacyclododecane Formula: C25H35N3O4S2 MolecularWeight: 505.6931

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)N2CCCN(CCCN(CC(=C)C2)S(=O)(=O)C3=CC=C(C=C3)C)C

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CCCN(CCCN(CC(=C)C2)S(=O)(=O)C3=CC=C(C=C3)C)C

InChI

InChI=1S/C25H35N3O4S2/c1-21-7-11-24(12-8-21)33(29,30)27-17-5-15-26(4)16-6-18-28(20-23(3)19-27)34(31,32)25-13-9-22(2)10-14-25/h7-14H,3,5-6,15-20H2,1-2,4H3