6-methylidene-4,8-bis-(4-methylphenyl)sulfonyl-1-(phenylmethyl)-1,4,8-triazacycloundecane hydrochloride

Systemtic Name: 6-methylidene-4,8-bis-(4-methylphenyl)sulfonyl-1-(phenylmethyl)-1,4,8-triazacycloundecane hydrochloride Openeye Name: 1-benzyl-6-methylene-4,8-bis(p-tolylsulfonyl)-1,4,8-triazacycloundecane hydrochloride CAS Name: 6-methylene-4,8-bis-(4-methylphenyl)sulfonyl-1-(phenylmethyl)-1,4,8-triazacycloundecane hydrochloride IUPAC Name: 1-benzyl-6-methylidene-4,8-bis-(4-methylphenyl)sulfonyl-1,4,8-triazacycloundecane hydrochloride Traditional Name: 1-benzyl-6-methylene-4,8-ditosyl-1,4,8-triazacycloundecane hydrochloride Formula: C30H38ClN3O4S2 MolecularWeight: 604.22342

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)N2CCCN(CCN(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)N2CCCN(CCN(CC(=C)C2)S(=O)(=O)C3=CC=C(C=C3)C)CC4=CC=CC=C4.Cl

InChI

InChI=1S/C30H37N3O4S2.ClH/c1-25-10-14-29(15-11-25)38(34,35)32-19-7-18-31(24-28-8-5-4-6-9-28)20-21-33(23-27(3)22-32)39(36,37)30-16-12-26(2)13-17-30;/h4-6,8-17H,3,7,18-24H2,1-2H3;1H