3-methylidene-1,5-bis-(4-methylphenyl)sulfonyl-9-propan-2-yl-1,5,9-triazacyclododecane

Systemtic Name: 3-methylidene-1,5-bis-(4-methylphenyl)sulfonyl-9-propan-2-yl-1,5,9-triazacyclododecane Openeye Name: 9-isopropyl-3-methylene-1,5-bis(p-tolylsulfonyl)-1,5,9-triazacyclododecane CAS Name: 3-methylene-1,5-bis-(4-methylphenyl)sulfonyl-9-propan-2-yl-1,5,9-triazacyclododecane IUPAC Name: 3-methylidene-1,5-bis-(4-methylphenyl)sulfonyl-9-propan-2-yl-1,5,9-triazacyclododecane Traditional Name: 9-isopropyl-3-methylene-1,5-ditosyl-1,5,9-triazacyclododecane Formula: C27H39N3O4S2 MolecularWeight: 533.74626

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)N2CCCN(CCCN(CC(=C)C2)S(=O)(=O)C3=CC=C(C=C3)C)C(C)C

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CCCN(CCCN(CC(=C)C2)S(=O)(=O)C3=CC=C(C=C3)C)C(C)C

InChI

InChI=1S/C27H39N3O4S2/c1-22(2)28-16-6-18-29(35(31,32)26-12-8-23(3)9-13-26)20-25(5)21-30(19-7-17-28)36(33,34)27-14-10-24(4)11-15-27/h8-15,22H,5-7,16-21H2,1-4H3