1-methyl-4,7,10,13-tetrakis-(4-methylphenyl)sulfonyl-1,4,7,10,13-pentazacyclopentadecane

Systemtic Name: 1-methyl-4,7,10,13-tetrakis-(4-methylphenyl)sulfonyl-1,4,7,10,13-pentazacyclopentadecane Openeye Name: 1-methyl-4,7,10,13-tetrakis(p-tolylsulfonyl)-1,4,7,10,13-pentazacyclopentadecane CAS Name: 1-methyl-4,7,10,13-tetrakis-(4-methylphenyl)sulfonyl-1,4,7,10,13-pentazacyclopentadecane IUPAC Name: 1-methyl-4,7,10,13-tetrakis-(4-methylphenyl)sulfonyl-1,4,7,10,13-pentazacyclopentadecane Traditional Name: 1-methyl-4,7,10,13-tetratosyl-1,4,7,10,13-pentazacyclopentadecane Formula: C39H51N5O8S4 MolecularWeight: 846.11094

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)N2CCN(CCN(CCN(CCN(CC2)S(=O)(=O)C3=CC=C(C=C3)C)S(=O)(=O)C4=CC=C(C=C4)C)S(=O)(=O)C5=CC=C(C=C5)C)C

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CCN(CCN(CCN(CCN(CC2)S(=O)(=O)C3=CC=C(C=C3)C)S(=O)(=O)C4=CC=C(C=C4)C)S(=O)(=O)C5=CC=C(C=C5)C)C

InChI

InChI=1S/C39H51N5O8S4/c1-32-6-14-36(15-7-32)53(45,46)41-24-22-40(5)23-25-42(54(47,48)37-16-8-33(2)9-17-37)27-29-44(56(51,52)39-20-12-35(4)13-21-39)31-30-43(28-26-41)55(49,50)38-18-10-34(3)11-19-38/h6-21H,22-31H2,1-5H3