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

Systemtic Name: 9-butyl-3-methylidene-1,5-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane hydrochloride Openeye Name: 9-butyl-3-methylene-1,5-bis(p-tolylsulfonyl)-1,5,9-triazacyclododecane hydrochloride CAS Name: 9-butyl-3-methylene-1,5-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane hydrochloride IUPAC Name: 9-butyl-3-methylidene-1,5-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane hydrochloride Traditional Name: 9-butyl-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:

CCCCN1CCCN(CC(=C)CN(CCC1)S(=O)(=O)C2=CC=C(C=C2)C)S(=O)(=O)C3=CC=C(C=C3)C.Cl

Isomeric SMILES

CCCCN1CCCN(CC(=C)CN(CCC1)S(=O)(=O)C2=CC=C(C=C2)C)S(=O)(=O)C3=CC=C(C=C3)C.Cl

InChI

InChI=1S/C28H41N3O4S2.ClH/c1-5-6-17-29-18-7-20-30(36(32,33)27-13-9-24(2)10-14-27)22-26(4)23-31(21-8-19-29)37(34,35)28-15-11-25(3)12-16-28;/h9-16H,4-8,17-23H2,1-3H3;1H