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

Systemtic Name: 9-cyclopentyl-3-methylidene-1,5-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane hydrochloride Openeye Name: 9-cyclopentyl-3-methylene-1,5-bis(p-tolylsulfonyl)-1,5,9-triazacyclododecane hydrochloride CAS Name: 9-cyclopentyl-3-methylene-1,5-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane hydrochloride IUPAC Name: 9-cyclopentyl-3-methylidene-1,5-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane hydrochloride Traditional Name: 9-cyclopentyl-3-methylene-1,5-ditosyl-1,5,9-triazacyclododecane hydrochloride Formula: C29H42ClN3O4S2 MolecularWeight: 596.24448

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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)C4CCCC4.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)C4CCCC4.Cl

InChI

InChI=1S/C29H41N3O4S2.ClH/c1-24-10-14-28(15-11-24)37(33,34)31-20-6-18-30(27-8-4-5-9-27)19-7-21-32(23-26(3)22-31)38(35,36)29-16-12-25(2)13-17-29;/h10-17,27H,3-9,18-23H2,1-2H3;1H