(E)-but-2-enedioic acid; 2-(dimethylamino)-1-(4-dodec-1-ynylthiophen-2-yl)propane-1,3-diol

Systemtic Name: (E)-but-2-enedioic acid; 2-(dimethylamino)-1-(4-dodec-1-ynylthiophen-2-yl)propane-1,3-diol Openeye Name: 2-(dimethylamino)-1-(4-dodec-1-ynyl-2-thienyl)propane-1,3-diol; fumaric acid CAS Name: (E)-2-butenedioic acid; 2-(dimethylamino)-1-(4-dodec-1-ynyl-2-thiophenyl)propane-1,3-diol IUPAC Name: (E)-but-2-enedioic acid; 2-(dimethylamino)-1-(4-dodec-1-ynylthiophen-2-yl)propane-1,3-diol Traditional Name: 2-(dimethylamino)-1-(4-dodec-1-ynyl-2-thienyl)propane-1,3-diol; fumaric acid Formula: C25H39NO6S MolecularWeight: 481.64526

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCC#CC1=CSC(=C1)C(C(CO)N(C)C)O.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CCCCCCCCCCC#CC1=CSC(=C1)C(C(CO)N(C)C)O.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C21H35NO2S.C4H4O4/c1-4-5-6-7-8-9-10-11-12-13-14-18-15-20(25-17-18)21(24)19(16-23)22(2)3;5-3(6)1-2-4(7)8/h15,17,19,21,23-24H,4-12,16H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+