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

Systemtic Name: 4,9-bis-(4-methylphenyl)sulfonyl-1-(phenylmethyl)-1,5,9-triazacyclododecane Openeye Name: 1-benzyl-4,9-bis(p-tolylsulfonyl)-1,5,9-triazacyclododecane CAS Name: 4,9-bis-(4-methylphenyl)sulfonyl-1-(phenylmethyl)-1,5,9-triazacyclododecane IUPAC Name: 1-benzyl-4,9-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane Traditional Name: 1-benzyl-4,9-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)C2CCN(CCCN(CCCN2)S(=O)(=O)C3=CC=C(C=C3)C)CC4=CC=CC=C4

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)C2CCN(CCCN(CCCN2)S(=O)(=O)C3=CC=C(C=C3)C)CC4=CC=CC=C4

InChI

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