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

Systemtic Name: 3-methylidene-1,5-bis-(4-methylphenyl)sulfonyl-9-[(1-methylpyrrol-2-yl)methyl]-1,5,9-triazacyclododecane Openeye Name: 3-methylene-9-[(1-methylpyrrol-2-yl)methyl]-1,5-bis(p-tolylsulfonyl)-1,5,9-triazacyclododecane CAS Name: 3-methylene-1,5-bis-(4-methylphenyl)sulfonyl-9-[(1-methyl-2-pyrrolyl)methyl]-1,5,9-triazacyclododecane IUPAC Name: 3-methylidene-1,5-bis-(4-methylphenyl)sulfonyl-9-[(1-methylpyrrol-2-yl)methyl]-1,5,9-triazacyclododecane Traditional Name: 3-methylene-9-[(1-methylpyrrol-2-yl)methyl]-1,5-ditosyl-1,5,9-triazacyclododecane Formula: C30H40N4O4S2 MolecularWeight: 584.793

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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=CN4C

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=CN4C

InChI

InChI=1S/C30H40N4O4S2/c1-25-9-13-29(14-10-25)39(35,36)33-20-6-18-32(24-28-8-5-17-31(28)4)19-7-21-34(23-27(3)22-33)40(37,38)30-15-11-26(2)12-16-30/h5,8-17H,3,6-7,18-24H2,1-2,4H3