1,4,10-tris-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclotridecane

Systemtic Name: 1,4,10-tris-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclotridecane Openeye Name: 1,4,10-tris(p-tolylsulfonyl)-1,4,7,10-tetrazacyclotridecane CAS Name: 1,4,10-tris-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclotridecane IUPAC Name: 1,4,10-tris-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclotridecane Traditional Name: 1,4,10-tritosyl-1,4,7,10-tetrazacyclotridecane Formula: C30H40N4O6S3 MolecularWeight: 648.8568

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)N2CCCN(CCN(CCNCC2)S(=O)(=O)C3=CC=C(C=C3)C)S(=O)(=O)C4=CC=C(C=C4)C

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CCCN(CCN(CCNCC2)S(=O)(=O)C3=CC=C(C=C3)C)S(=O)(=O)C4=CC=C(C=C4)C

InChI

InChI=1S/C30H40N4O6S3/c1-25-5-11-28(12-6-25)41(35,36)32-19-4-20-33(42(37,38)29-13-7-26(2)8-14-29)23-24-34(22-18-31-17-21-32)43(39,40)30-15-9-27(3)10-16-30/h5-16,31H,4,17-24H2,1-3H3