1,4,7,10,13-pentakis-(4-methylphenyl)sulfonyl-2-(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane

Systemtic Name: 1,4,7,10,13-pentakis-(4-methylphenyl)sulfonyl-2-(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane Openeye Name: 2-isobutyl-1,4,7,10,13-pentakis(p-tolylsulfonyl)-1,4,7,10,13-pentazacyclopentadecane CAS Name: 1,4,7,10,13-pentakis-(4-methylphenyl)sulfonyl-2-(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane IUPAC Name: 1,4,7,10,13-pentakis-(4-methylphenyl)sulfonyl-2-(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane Traditional Name: 2-isobutyl-1,4,7,10,13-pentatosyl-1,4,7,10,13-pentazacyclopentadecane Formula: C49H63N5O10S5 MolecularWeight: 1042.37702

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)N2CCN(CCN(CC(N(CCN(CC2)S(=O)(=O)C3=CC=C(C=C3)C)S(=O)(=O)C4=CC=C(C=C4)C)CC(C)C)S(=O)(=O)C5=CC=C(C=C5)C)S(=O)(=O)C6=CC=C(C=C6)C

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CCN(CCN(CC(N(CCN(CC2)S(=O)(=O)C3=CC=C(C=C3)C)S(=O)(=O)C4=CC=C(C=C4)C)CC(C)C)S(=O)(=O)C5=CC=C(C=C5)C)S(=O)(=O)C6=CC=C(C=C6)C

InChI

InChI=1S/C49H63N5O10S5/c1-38(2)36-44-37-53(68(61,62)48-24-14-42(6)15-25-48)33-32-51(66(57,58)46-20-10-40(4)11-21-46)29-28-50(65(55,56)45-18-8-39(3)9-19-45)30-31-52(67(59,60)47-22-12-41(5)13-23-47)34-35-54(44)69(63,64)49-26-16-43(7)17-27-49/h8-27,38,44H,28-37H2,1-7H3