4,7,10-tris-(4-methylphenyl)sulfonyl-14-octadecyl-1,4,7,10,13-pentazacyclopentadecane-2,12-dione

Systemtic Name: 4,7,10-tris-(4-methylphenyl)sulfonyl-14-octadecyl-1,4,7,10,13-pentazacyclopentadecane-2,12-dione Openeye Name: 14-octadecyl-4,7,10-tris(p-tolylsulfonyl)-1,4,7,10,13-pentazacyclopentadecane-2,12-dione CAS Name: 4,7,10-tris-(4-methylphenyl)sulfonyl-14-octadecyl-1,4,7,10,13-pentazacyclopentadecane-2,12-dione IUPAC Name: 4,7,10-tris-(4-methylphenyl)sulfonyl-14-octadecyl-1,4,7,10,13-pentazacyclopentadecane-2,12-dione Traditional Name: 14-stearyl-4,7,10-tritosyl-1,4,7,10,13-pentazacyclopentadecane-2,12-quinone Formula: C49H75N5O8S3 MolecularWeight: 958.3435

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCCC1CNC(=O)CN(CCN(CCN(CC(=O)N1)S(=O)(=O)C2=CC=C(C=C2)C)S(=O)(=O)C3=CC=C(C=C3)C)S(=O)(=O)C4=CC=C(C=C4)C

Isomeric SMILES

CCCCCCCCCCCCCCCCCCC1CNC(=O)CN(CCN(CCN(CC(=O)N1)S(=O)(=O)C2=CC=C(C=C2)C)S(=O)(=O)C3=CC=C(C=C3)C)S(=O)(=O)C4=CC=C(C=C4)C

InChI

InChI=1S/C49H75N5O8S3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-44-38-50-48(55)39-53(64(59,60)46-30-24-42(3)25-31-46)36-34-52(63(57,58)45-28-22-41(2)23-29-45)35-37-54(40-49(56)51-44)65(61,62)47-32-26-43(4)27-33-47/h22-33,44H,5-21,34-40H2,1-4H3,(H,50,55)(H,51,56)