methyl 7-methylidene-5,9-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane-1-carboxylate

Systemtic Name: methyl 7-methylidene-5,9-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane-1-carboxylate Openeye Name: methyl 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 methyl ester IUPAC Name: methyl 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 methyl ester Formula: C26H35N3O6S2 MolecularWeight: 549.7026

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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

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

InChI

InChI=1S/C26H35N3O6S2/c1-21-7-11-24(12-8-21)36(31,32)28-17-5-15-27(26(30)35-4)16-6-18-29(20-23(3)19-28)37(33,34)25-13-9-22(2)10-14-25/h7-14H,3,5-6,15-20H2,1-2,4H3