3-methylidene-1,5-bis-(4-methylphenyl)sulfonyl-9-(2-methylpropyl)-1,5,9-triazacyclododecane hydrochloride

Systemtic Name: 3-methylidene-1,5-bis-(4-methylphenyl)sulfonyl-9-(2-methylpropyl)-1,5,9-triazacyclododecane hydrochloride Openeye Name: 9-isobutyl-3-methylene-1,5-bis(p-tolylsulfonyl)-1,5,9-triazacyclododecane hydrochloride CAS Name: 3-methylene-1,5-bis-(4-methylphenyl)sulfonyl-9-(2-methylpropyl)-1,5,9-triazacyclododecane hydrochloride IUPAC Name: 3-methylidene-1,5-bis-(4-methylphenyl)sulfonyl-9-(2-methylpropyl)-1,5,9-triazacyclododecane hydrochloride Traditional Name: 9-isobutyl-3-methylene-1,5-ditosyl-1,5,9-triazacyclododecane hydrochloride Formula: C28H42ClN3O4S2 MolecularWeight: 584.23378

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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)CC(C)C.Cl

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CCCN(CCCN(CC(=C)C2)S(=O)(=O)C3=CC=C(C=C3)C)CC(C)C.Cl

InChI

InChI=1S/C28H41N3O4S2.ClH/c1-23(2)20-29-16-6-18-30(36(32,33)27-12-8-24(3)9-13-27)21-26(5)22-31(19-7-17-29)37(34,35)28-14-10-25(4)11-15-28;/h8-15,23H,5-7,16-22H2,1-4H3;1H