propan-2-yl 7-methylidene-5,9-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane-1-carboxylate

Systemtic Name: propan-2-yl 7-methylidene-5,9-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane-1-carboxylate Openeye Name: isopropyl 7-methylene-5,9-bis(p-tolylsulfonyl)-1,5,9-triazacyclododecane-1-carboxylate CAS Name: 7-methylene-5,9-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane-1-carboxylic acid propan-2-yl ester IUPAC Name: propan-2-yl 7-methylidene-5,9-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane-1-carboxylate Traditional Name: 7-methylene-5,9-ditosyl-1,5,9-triazacyclododecane-1-carboxylic acid isopropyl ester Formula: C28H39N3O6S2 MolecularWeight: 577.75576

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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)C(=O)OC(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)C(=O)OC(C)C

InChI

InChI=1S/C28H39N3O6S2/c1-22(2)37-28(32)29-16-6-18-30(38(33,34)26-12-8-23(3)9-13-26)20-25(5)21-31(19-7-17-29)39(35,36)27-14-10-24(4)11-15-27/h8-15,22H,5-7,16-21H2,1-4H3