ethyl 5,9-bis[(4-bromophenyl)sulfonyl]-7-methylidene-1,5,9-triazacyclododecane-1-carboxylate

Systemtic Name: ethyl 5,9-bis[(4-bromophenyl)sulfonyl]-7-methylidene-1,5,9-triazacyclododecane-1-carboxylate Openeye Name: ethyl 5,9-bis[(4-bromophenyl)sulfonyl]-7-methylene-1,5,9-triazacyclododecane-1-carboxylate CAS Name: 5,9-bis[(4-bromophenyl)sulfonyl]-7-methylene-1,5,9-triazacyclododecane-1-carboxylic acid ethyl ester IUPAC Name: ethyl 5,9-bis[(4-bromophenyl)sulfonyl]-7-methylidene-1,5,9-triazacyclododecane-1-carboxylate Traditional Name: 5,9-dibrosyl-7-methylene-1,5,9-triazacyclododecane-1-carboxylic acid ethyl ester Formula: C25H31Br2N3O6S2 MolecularWeight: 693.46814

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)N1CCCN(CC(=C)CN(CCC1)S(=O)(=O)C2=CC=C(C=C2)Br)S(=O)(=O)C3=CC=C(C=C3)Br

Isomeric SMILES

CCOC(=O)N1CCCN(CC(=C)CN(CCC1)S(=O)(=O)C2=CC=C(C=C2)Br)S(=O)(=O)C3=CC=C(C=C3)Br

InChI

InChI=1S/C25H31Br2N3O6S2/c1-3-36-25(31)28-14-4-16-29(37(32,33)23-10-6-21(26)7-11-23)18-20(2)19-30(17-5-15-28)38(34,35)24-12-8-22(27)9-13-24/h6-13H,2-5,14-19H2,1H3