7-methylidene-5,9-bis-(4-methylphenyl)sulfonyl-1-oxidanidyl-1-(phenylmethyl)-5,9-diaza-1-azoniacyclododecane

Systemtic Name: 7-methylidene-5,9-bis-(4-methylphenyl)sulfonyl-1-oxidanidyl-1-(phenylmethyl)-5,9-diaza-1-azoniacyclododecane Openeye Name: 1-benzyl-7-methylene-1-oxido-5,9-bis(p-tolylsulfonyl)-5,9-diaza-1-azoniacyclododecane CAS Name: 7-methylene-5,9-bis-(4-methylphenyl)sulfonyl-1-oxido-1-(phenylmethyl)-5,9-diaza-1-azoniacyclododecane IUPAC Name: 1-benzyl-7-methylidene-5,9-bis-(4-methylphenyl)sulfonyl-1-oxido-5,9-diaza-1-azoniacyclododecane Traditional Name: 1-benzyl-7-methylene-1-oxido-5,9-ditosyl-5,9-diaza-1-azoniacyclododecane Formula: C31H39N3O5S2 MolecularWeight: 597.78846

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)N2CCC[N+](CCCN(CC(=C)C2)S(=O)(=O)C3=CC=C(C=C3)C)(CC4=CC=CC=C4)[O-]

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CCC[N+](CCCN(CC(=C)C2)S(=O)(=O)C3=CC=C(C=C3)C)(CC4=CC=CC=C4)[O-]

InChI

InChI=1S/C31H39N3O5S2/c1-26-11-15-30(16-12-26)40(36,37)32-19-7-21-34(35,25-29-9-5-4-6-10-29)22-8-20-33(24-28(3)23-32)41(38,39)31-17-13-27(2)14-18-31/h4-6,9-18H,3,7-8,19-25H2,1-2H3