(E)-but-2-enedioic acid; 1-[3-(diethylamino)propylamino]-2-methoxy-4-methyl-thioxanthen-9-one

Systemtic Name: (E)-but-2-enedioic acid; 1-[3-(diethylamino)propylamino]-2-methoxy-4-methyl-thioxanthen-9-one Openeye Name: 1-[3-(diethylamino)propylamino]-2-methoxy-4-methyl-thioxanthen-9-one; fumaric acid CAS Name: (E)-2-butenedioic acid; 1-[3-(diethylamino)propylamino]-2-methoxy-4-methyl-9-thioxanthenone IUPAC Name: (E)-but-2-enedioic acid; 1-[3-(diethylamino)propylamino]-2-methoxy-4-methylthioxanthen-9-one Traditional Name: 1-[3-(diethylamino)propylamino]-2-methoxy-4-methyl-thioxanthen-9-one; fumaric acid Formula: C26H32N2O6S MolecularWeight: 500.60708

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCN(CC)CCCNC1=C(C=C(C2=C1C(=O)C3=CC=CC=C3S2)C)OC.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CCN(CC)CCCNC1=C(C=C(C2=C1C(=O)C3=CC=CC=C3S2)C)OC.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C22H28N2O2S.C4H4O4/c1-5-24(6-2)13-9-12-23-20-17(26-4)14-15(3)22-19(20)21(25)16-10-7-8-11-18(16)27-22;5-3(6)1-2-4(7)8/h7-8,10-11,14,23H,5-6,9,12-13H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;2-1+