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

Systemtic Name: 3-methylidene-1,5-bis-(4-methylphenyl)sulfonyl-9-(pyridin-3-ylmethyl)-1,5,9-triazacyclododecane Openeye Name: 3-methylene-1,5-bis(p-tolylsulfonyl)-9-(3-pyridylmethyl)-1,5,9-triazacyclododecane CAS Name: 3-methylene-1,5-bis-(4-methylphenyl)sulfonyl-9-(3-pyridinylmethyl)-1,5,9-triazacyclododecane IUPAC Name: 3-methylidene-1,5-bis-(4-methylphenyl)sulfonyl-9-(pyridin-3-ylmethyl)-1,5,9-triazacyclododecane Traditional Name: 3-methylene-9-(3-pyridylmethyl)-1,5-ditosyl-1,5,9-triazacyclododecane Formula: C30H38N4O4S2 MolecularWeight: 582.77712

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)CC4=CN=CC=C4

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CCCN(CCCN(CC(=C)C2)S(=O)(=O)C3=CC=C(C=C3)C)CC4=CN=CC=C4

InChI

InChI=1S/C30H38N4O4S2/c1-25-8-12-29(13-9-25)39(35,36)33-19-5-17-32(24-28-7-4-16-31-21-28)18-6-20-34(23-27(3)22-33)40(37,38)30-14-10-26(2)11-15-30/h4,7-16,21H,3,5-6,17-20,22-24H2,1-2H3