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

Systemtic Name: 9-(cyclopropylmethyl)-3-methylidene-1,5-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane hydrochloride Openeye Name: 9-(cyclopropylmethyl)-3-methylene-1,5-bis(p-tolylsulfonyl)-1,5,9-triazacyclododecane hydrochloride CAS Name: 9-(cyclopropylmethyl)-3-methylene-1,5-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane hydrochloride IUPAC Name: 9-(cyclopropylmethyl)-3-methylidene-1,5-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane hydrochloride Traditional Name: 9-(cyclopropylmethyl)-3-methylene-1,5-ditosyl-1,5,9-triazacyclododecane hydrochloride Formula: C28H40ClN3O4S2 MolecularWeight: 582.2179

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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)CC4CC4.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)CC4CC4.Cl

InChI

InChI=1S/C28H39N3O4S2.ClH/c1-23-6-12-27(13-7-23)36(32,33)30-18-4-16-29(22-26-10-11-26)17-5-19-31(21-25(3)20-30)37(34,35)28-14-8-24(2)9-15-28;/h6-9,12-15,26H,3-5,10-11,16-22H2,1-2H3;1H