9-(2,2-dimethylpropyl)-3-methylidene-1,5-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane

Systemtic Name: 9-(2,2-dimethylpropyl)-3-methylidene-1,5-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane Openeye Name: 9-(2,2-dimethylpropyl)-3-methylene-1,5-bis(p-tolylsulfonyl)-1,5,9-triazacyclododecane CAS Name: 9-(2,2-dimethylpropyl)-3-methylene-1,5-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane IUPAC Name: 9-(2,2-dimethylpropyl)-3-methylidene-1,5-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane Traditional Name: 3-methylene-9-neopentyl-1,5-ditosyl-1,5,9-triazacyclododecane Formula: C29H43N3O4S2 MolecularWeight: 561.79942

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)CC(C)(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)CC(C)(C)C

InChI

InChI=1S/C29H43N3O4S2/c1-24-9-13-27(14-10-24)37(33,34)31-19-7-17-30(23-29(4,5)6)18-8-20-32(22-26(3)21-31)38(35,36)28-15-11-25(2)12-16-28/h9-16H,3,7-8,17-23H2,1-2,4-6H3