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

Systemtic Name: 3-methylidene-1,5-bis-(4-methylphenyl)sulfonyl-9-(thiophen-2-ylmethyl)-1,5,9-triazacyclododecane Openeye Name: 3-methylene-1,5-bis(p-tolylsulfonyl)-9-(2-thienylmethyl)-1,5,9-triazacyclododecane CAS Name: 3-methylene-1,5-bis-(4-methylphenyl)sulfonyl-9-(thiophen-2-ylmethyl)-1,5,9-triazacyclododecane IUPAC Name: 3-methylidene-1,5-bis-(4-methylphenyl)sulfonyl-9-(thiophen-2-ylmethyl)-1,5,9-triazacyclododecane Traditional Name: 3-methylene-9-(2-thenyl)-1,5-ditosyl-1,5,9-triazacyclododecane Formula: C29H37N3O4S3 MolecularWeight: 587.81678

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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=CS4

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=CS4

InChI

InChI=1S/C29H37N3O4S3/c1-24-8-12-28(13-9-24)38(33,34)31-18-5-16-30(23-27-7-4-20-37-27)17-6-19-32(22-26(3)21-31)39(35,36)29-14-10-25(2)11-15-29/h4,7-15,20H,3,5-6,16-19,21-23H2,1-2H3