(E)-but-2-enedioic acid; 2-(dimethylamino)-3-(4-dodec-1-ynylthiophen-2-yl)-3-methoxy-propan-1-ol

Systemtic Name: (E)-but-2-enedioic acid; 2-(dimethylamino)-3-(4-dodec-1-ynylthiophen-2-yl)-3-methoxy-propan-1-ol Openeye Name: 2-(dimethylamino)-3-(4-dodec-1-ynyl-2-thienyl)-3-methoxy-propan-1-ol; fumaric acid CAS Name: (E)-2-butenedioic acid; 2-(dimethylamino)-3-(4-dodec-1-ynyl-2-thiophenyl)-3-methoxy-1-propanol IUPAC Name: (E)-but-2-enedioic acid; 2-(dimethylamino)-3-(4-dodec-1-ynylthiophen-2-yl)-3-methoxypropan-1-ol Traditional Name: 2-(dimethylamino)-3-(4-dodec-1-ynyl-2-thienyl)-3-methoxy-propan-1-ol; fumaric acid Formula: C26H41NO6S MolecularWeight: 495.67184

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H37NO2S.C4H4O4/c1-5-6-7-8-9-10-11-12-13-14-15-19-16-21(26-18-19)22(25-4)20(17-24)23(2)3;5-3(6)1-2-4(7)8/h16,18,20,22,24H,5-13,17H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;2-1+