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

Systemtic Name: 3-methyl-1,5-bis-(4-methylphenyl)sulfonyl-9-(phenylmethyl)-1,5,9-triazacyclododecane Openeye Name: 9-benzyl-3-methyl-1,5-bis(p-tolylsulfonyl)-1,5,9-triazacyclododecane CAS Name: 3-methyl-1,5-bis-(4-methylphenyl)sulfonyl-9-(phenylmethyl)-1,5,9-triazacyclododecane IUPAC Name: 9-benzyl-3-methyl-1,5-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane Traditional Name: 9-benzyl-3-methyl-1,5-ditosyl-1,5,9-triazacyclododecane Formula: C31H41N3O4S2 MolecularWeight: 583.80494

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Descriptors Computed from Structure

Canonical SMILES:

CC1CN(CCCN(CCCN(C1)S(=O)(=O)C2=CC=C(C=C2)C)CC3=CC=CC=C3)S(=O)(=O)C4=CC=C(C=C4)C

Isomeric SMILES

CC1CN(CCCN(CCCN(C1)S(=O)(=O)C2=CC=C(C=C2)C)CC3=CC=CC=C3)S(=O)(=O)C4=CC=C(C=C4)C

InChI

InChI=1S/C31H41N3O4S2/c1-26-11-15-30(16-12-26)39(35,36)33-21-7-19-32(25-29-9-5-4-6-10-29)20-8-22-34(24-28(3)23-33)40(37,38)31-17-13-27(2)14-18-31/h4-6,9-18,28H,7-8,19-25H2,1-3H3