1,9-bis-(4-methylphenyl)sulfonyl-5,13-bis(phenylmethyl)-1,5,9,13-tetrazacyclohexadecane

Systemtic Name: 1,9-bis-(4-methylphenyl)sulfonyl-5,13-bis(phenylmethyl)-1,5,9,13-tetrazacyclohexadecane Openeye Name: 1,9-dibenzyl-5,13-bis(p-tolylsulfonyl)-1,5,9,13-tetrazacyclohexadecane CAS Name: 1,9-bis-(4-methylphenyl)sulfonyl-5,13-bis(phenylmethyl)-1,5,9,13-tetrazacyclohexadecane IUPAC Name: 1,9-dibenzyl-5,13-bis-(4-methylphenyl)sulfonyl-1,5,9,13-tetrazacyclohexadecane Traditional Name: 1,9-dibenzyl-5,13-ditosyl-1,5,9,13-tetrazacyclohexadecane Formula: C40H52N4O4S2 MolecularWeight: 716.99528

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)N2CCCN(CCCN(CCCN(CCC2)CC3=CC=CC=C3)S(=O)(=O)C4=CC=C(C=C4)C)CC5=CC=CC=C5

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CCCN(CCCN(CCCN(CCC2)CC3=CC=CC=C3)S(=O)(=O)C4=CC=C(C=C4)C)CC5=CC=CC=C5

InChI

InChI=1S/C40H52N4O4S2/c1-35-17-21-39(22-18-35)49(45,46)43-29-9-25-41(33-37-13-5-3-6-14-37)27-11-31-44(50(47,48)40-23-19-36(2)20-24-40)32-12-28-42(26-10-30-43)34-38-15-7-4-8-16-38/h3-8,13-24H,9-12,25-34H2,1-2H3