9-[(5-methylfuran-2-yl)methyl]-3-methylidene-1,5-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane

Systemtic Name: 9-[(5-methylfuran-2-yl)methyl]-3-methylidene-1,5-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane Openeye Name: 3-methylene-9-[(5-methyl-2-furyl)methyl]-1,5-bis(p-tolylsulfonyl)-1,5,9-triazacyclododecane CAS Name: 3-methylene-9-[(5-methyl-2-furanyl)methyl]-1,5-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane IUPAC Name: 9-[(5-methylfuran-2-yl)methyl]-3-methylidene-1,5-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane Traditional Name: 3-methylene-9-[(5-methyl-2-furyl)methyl]-1,5-ditosyl-1,5,9-triazacyclododecane Formula: C30H39N3O5S2 MolecularWeight: 585.77776

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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)CC4=CC=C(O4)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)CC4=CC=C(O4)C

InChI

InChI=1S/C30H39N3O5S2/c1-24-7-13-29(14-8-24)39(34,35)32-19-5-17-31(23-28-12-11-27(4)38-28)18-6-20-33(22-26(3)21-32)40(36,37)30-15-9-25(2)10-16-30/h7-16H,3,5-6,17-23H2,1-2,4H3