2-methyl-1-[7-methylidene-5,9-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododec-1-yl]propan-1-one

Systemtic Name: 2-methyl-1-[7-methylidene-5,9-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododec-1-yl]propan-1-one Openeye Name: 2-methyl-1-[7-methylene-5,9-bis(p-tolylsulfonyl)-1,5,9-triazacyclododec-1-yl]propan-1-one CAS Name: 2-methyl-1-[7-methylene-5,9-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododec-1-yl]-1-propanone IUPAC Name: 2-methyl-1-[7-methylidene-5,9-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododec-1-yl]propan-1-one Traditional Name: 2-methyl-1-(7-methylene-5,9-ditosyl-1,5,9-triazacyclododec-1-yl)propan-1-one Formula: C28H39N3O5S2 MolecularWeight: 561.75636

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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)C(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)C(C)C

InChI

InChI=1S/C28H39N3O5S2/c1-22(2)28(32)29-16-6-18-30(37(33,34)26-12-8-23(3)9-13-26)20-25(5)21-31(19-7-17-29)38(35,36)27-14-10-24(4)11-15-27/h8-15,22H,5-7,16-21H2,1-4H3