3-methylidene-1,5-bis-(4-methylphenyl)sulfonyl-9-(phenylmethyl)-1,5,9-triazacyclotridecane hydrochloride

Systemtic Name: 3-methylidene-1,5-bis-(4-methylphenyl)sulfonyl-9-(phenylmethyl)-1,5,9-triazacyclotridecane hydrochloride Openeye Name: 9-benzyl-3-methylene-1,5-bis(p-tolylsulfonyl)-1,5,9-triazacyclotridecane hydrochloride CAS Name: 3-methylene-1,5-bis-(4-methylphenyl)sulfonyl-9-(phenylmethyl)-1,5,9-triazacyclotridecane hydrochloride IUPAC Name: 9-benzyl-3-methylidene-1,5-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclotridecane hydrochloride Traditional Name: 9-benzyl-3-methylene-1,5-ditosyl-1,5,9-triazacyclotridecane hydrochloride Formula: C32H42ClN3O4S2 MolecularWeight: 632.27658

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)N2CCCCN(CCCN(CC(=C)C2)S(=O)(=O)C3=CC=C(C=C3)C)CC4=CC=CC=C4.Cl

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CCCCN(CCCN(CC(=C)C2)S(=O)(=O)C3=CC=C(C=C3)C)CC4=CC=CC=C4.Cl

InChI

InChI=1S/C32H41N3O4S2.ClH/c1-27-12-16-31(17-13-27)40(36,37)34-22-8-7-20-33(26-30-10-5-4-6-11-30)21-9-23-35(25-29(3)24-34)41(38,39)32-18-14-28(2)15-19-32;/h4-6,10-19H,3,7-9,20-26H2,1-2H3;1H