(E)-but-2-enedioic acid; 1-(5-dodec-1-ynylthiophen-2-yl)-2-(methylamino)propane-1,3-diol

Systemtic Name: (E)-but-2-enedioic acid; 1-(5-dodec-1-ynylthiophen-2-yl)-2-(methylamino)propane-1,3-diol Openeye Name: 1-(5-dodec-1-ynyl-2-thienyl)-2-(methylamino)propane-1,3-diol; fumaric acid CAS Name: (E)-2-butenedioic acid; 1-(5-dodec-1-ynyl-2-thiophenyl)-2-(methylamino)propane-1,3-diol IUPAC Name: (E)-but-2-enedioic acid; 1-(5-dodec-1-ynylthiophen-2-yl)-2-(methylamino)propane-1,3-diol Traditional Name: 1-(5-dodec-1-ynyl-2-thienyl)-2-(methylamino)propane-1,3-diol; fumaric acid Formula: C24H37NO6S MolecularWeight: 467.61868

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCC#CC1=CC=C(S1)C(C(CO)NC)O.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CCCCCCCCCCC#CC1=CC=C(S1)C(C(CO)NC)O.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C20H33NO2S.C4H4O4/c1-3-4-5-6-7-8-9-10-11-12-13-17-14-15-19(24-17)20(23)18(16-22)21-2;5-3(6)1-2-4(7)8/h14-15,18,20-23H,3-11,16H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+