N,N-dimethyl-7-methylidene-5,9-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane-1-carboxamide

Systemtic Name: N,N-dimethyl-7-methylidene-5,9-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane-1-carboxamide Openeye Name: N,N-dimethyl-7-methylene-5,9-bis(p-tolylsulfonyl)-1,5,9-triazacyclododecane-1-carboxamide CAS Name: N,N-dimethyl-7-methylene-5,9-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane-1-carboxamide IUPAC Name: N,N-dimethyl-7-methylidene-5,9-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane-1-carboxamide Traditional Name: N,N-dimethyl-7-methylene-5,9-ditosyl-1,5,9-triazacyclododecane-1-carboxamide Formula: C27H38N4O5S2 MolecularWeight: 562.74442

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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)N(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)N(C)C

InChI

InChI=1S/C27H38N4O5S2/c1-22-8-12-25(13-9-22)37(33,34)30-18-6-16-29(27(32)28(4)5)17-7-19-31(21-24(3)20-30)38(35,36)26-14-10-23(2)11-15-26/h8-15H,3,6-7,16-21H2,1-2,4-5H3