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

Systemtic Name: 1,5-bis-(4-methylphenyl)sulfonyl-9-(phenylmethyl)-1,5,9-triazacyclododecane Openeye Name: 1-benzyl-5,9-bis(p-tolylsulfonyl)-1,5,9-triazacyclododecane CAS Name: 1,5-bis-(4-methylphenyl)sulfonyl-9-(phenylmethyl)-1,5,9-triazacyclododecane IUPAC Name: 1-benzyl-5,9-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane Traditional Name: 1-benzyl-5,9-ditosyl-1,5,9-triazacyclododecane Formula: C30H39N3O4S2 MolecularWeight: 569.77836

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)N2CCCN(CCCN(CCC2)S(=O)(=O)C3=CC=C(C=C3)C)CC4=CC=CC=C4

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CCCN(CCCN(CCC2)S(=O)(=O)C3=CC=C(C=C3)C)CC4=CC=CC=C4

InChI

InChI=1S/C30H39N3O4S2/c1-26-11-15-29(16-12-26)38(34,35)32-21-6-19-31(25-28-9-4-3-5-10-28)20-7-22-33(24-8-23-32)39(36,37)30-17-13-27(2)14-18-30/h3-5,9-18H,6-8,19-25H2,1-2H3