3-(1-azabicyclo[2.2.2]octan-3-yl)-4-heptylsulfanyl-1,2,5-thiadiazole; (E)-but-2-enedioic acid

Systemtic Name: 3-(1-azabicyclo[2.2.2]octan-3-yl)-4-heptylsulfanyl-1,2,5-thiadiazole; (E)-but-2-enedioic acid Openeye Name: fumaric acid; 3-heptylsulfanyl-4-quinuclidin-3-yl-1,2,5-thiadiazole CAS Name: 3-(1-azabicyclo[2.2.2]octan-3-yl)-4-(heptylthio)-1,2,5-thiadiazole; (E)-2-butenedioic acid IUPAC Name: 3-(1-azabicyclo[2.2.2]octan-3-yl)-4-heptylsulfanyl-1,2,5-thiadiazole; (E)-but-2-enedioic acid Traditional Name: fumaric acid; 3-(heptylthio)-4-quinuclidin-3-yl-1,2,5-thiadiazole Formula: C20H31N3O4S2 MolecularWeight: 441.60784

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCSC1=NSN=C1C2CN3CCC2CC3.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CCCCCCCSC1=NSN=C1C2CN3CCC2CC3.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C16H27N3S2.C4H4O4/c1-2-3-4-5-6-11-20-16-15(17-21-18-16)14-12-19-9-7-13(14)8-10-19;5-3(6)1-2-4(7)8/h13-14H,2-12H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+