3-methylidene-1,5-bis-(4-methylphenyl)sulfonyl-9-(pyrrol-1-ylmethyl)-1,5,9-triazacyclododecane

Systemtic Name: 3-methylidene-1,5-bis-(4-methylphenyl)sulfonyl-9-(pyrrol-1-ylmethyl)-1,5,9-triazacyclododecane Openeye Name: 3-methylene-1,5-bis(p-tolylsulfonyl)-9-(pyrrol-1-ylmethyl)-1,5,9-triazacyclododecane CAS Name: 3-methylene-1,5-bis-(4-methylphenyl)sulfonyl-9-(1-pyrrolylmethyl)-1,5,9-triazacyclododecane IUPAC Name: 3-methylidene-1,5-bis-(4-methylphenyl)sulfonyl-9-(pyrrol-1-ylmethyl)-1,5,9-triazacyclododecane Traditional Name: 3-methylene-9-(pyrrol-1-ylmethyl)-1,5-ditosyl-1,5,9-triazacyclododecane Formula: C29H38N4O4S2 MolecularWeight: 570.76642

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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)CN4C=CC=C4

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CCCN(CCCN(CC(=C)C2)S(=O)(=O)C3=CC=C(C=C3)C)CN4C=CC=C4

InChI

InChI=1S/C29H38N4O4S2/c1-25-8-12-28(13-9-25)38(34,35)32-20-6-18-31(24-30-16-4-5-17-30)19-7-21-33(23-27(3)22-32)39(36,37)29-14-10-26(2)11-15-29/h4-5,8-17H,3,6-7,18-24H2,1-2H3