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

Systemtic Name: 3-methylidene-1,5-bis-(4-methylphenyl)sulfonyl-9-(thiophen-3-ylmethyl)-1,5,9-triazacyclododecane Openeye Name: 3-methylene-1,5-bis(p-tolylsulfonyl)-9-(3-thienylmethyl)-1,5,9-triazacyclododecane CAS Name: 3-methylene-1,5-bis-(4-methylphenyl)sulfonyl-9-(3-thiophenylmethyl)-1,5,9-triazacyclododecane IUPAC Name: 3-methylidene-1,5-bis-(4-methylphenyl)sulfonyl-9-(thiophen-3-ylmethyl)-1,5,9-triazacyclododecane Traditional Name: 3-methylene-9-(3-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=CSC=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=CSC=C4

InChI

InChI=1S/C29H37N3O4S3/c1-24-6-10-28(11-7-24)38(33,34)31-17-4-15-30(22-27-14-19-37-23-27)16-5-18-32(21-26(3)20-31)39(35,36)29-12-8-25(2)9-13-29/h6-14,19,23H,3-5,15-18,20-22H2,1-2H3