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

Systemtic Name: 3-methylidene-1,5-bis-(4-methylphenyl)sulfonyl-9-(pyridin-2-ylmethyl)-1,5,9-triazacyclododecane Openeye Name: 3-methylene-1,5-bis(p-tolylsulfonyl)-9-(2-pyridylmethyl)-1,5,9-triazacyclododecane CAS Name: 3-methylene-1,5-bis-(4-methylphenyl)sulfonyl-9-(2-pyridinylmethyl)-1,5,9-triazacyclododecane IUPAC Name: 3-methylidene-1,5-bis-(4-methylphenyl)sulfonyl-9-(pyridin-2-ylmethyl)-1,5,9-triazacyclododecane Traditional Name: 3-methylene-9-(2-pyridylmethyl)-1,5-ditosyl-1,5,9-triazacyclododecane Formula: C30H38N4O4S2 MolecularWeight: 582.77712

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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=CC=CC=N4

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=CC=CC=N4

InChI

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