(E)-but-2-enedioic acid; [7-hexadecanoyloxy-1-(thiophen-2-ylsulfanylmethyl)-1,2,3,4-tetrahydroisoquinolin-6-yl] hexadecanoate

Systemtic Name: (E)-but-2-enedioic acid; [7-hexadecanoyloxy-1-(thiophen-2-ylsulfanylmethyl)-1,2,3,4-tetrahydroisoquinolin-6-yl] hexadecanoate Openeye Name: fumaric acid; [7-hexadecanoyloxy-1-(2-thienylsulfanylmethyl)-1,2,3,4-tetrahydroisoquinolin-6-yl] hexadecanoate CAS Name: (E)-2-butenedioic acid; hexadecanoic acid [7-(1-oxohexadecoxy)-1-[(thiophen-2-ylthio)methyl]-1,2,3,4-tetrahydroisoquinolin-6-yl] ester IUPAC Name: (E)-but-2-enedioic acid; [7-hexadecanoyloxy-1-(thiophen-2-ylsulfanylmethyl)-1,2,3,4-tetrahydroisoquinolin-6-yl] hexadecanoate Traditional Name: fumaric acid; palmitic acid [7-hexadecanoyloxy-1-[(2-thienylthio)methyl]-1,2,3,4-tetrahydroisoquinolin-6-yl] ester Formula: C50H79NO8S2 MolecularWeight: 886.29416

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCC(=O)OC1=C(C=C2C(NCCC2=C1)CSC3=CC=CS3)OC(=O)CCCCCCCCCCCCCCC.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CCCCCCCCCCCCCCCC(=O)OC1=C(C=C2C(NCCC2=C1)CSC3=CC=CS3)OC(=O)CCCCCCCCCCCCCCC.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C46H75NO4S2.C4H4O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-30-44(48)50-42-36-39-33-34-47-41(38-53-46-32-29-35-52-46)40(39)37-43(42)51-45(49)31-28-26-24-22-20-18-16-14-12-10-8-6-4-2;5-3(6)1-2-4(7)8/h29,32,35-37,41,47H,3-28,30-31,33-34,38H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+