(E)-but-2-enedioic acid; [7-chloranyl-1-methyl-9-[(4-methylpiperazin-1-yl)methyl]-9H-thioxanthen-2-yl]methanol

Systemtic Name: (E)-but-2-enedioic acid; [7-chloranyl-1-methyl-9-[(4-methylpiperazin-1-yl)methyl]-9H-thioxanthen-2-yl]methanol Openeye Name: [7-chloro-1-methyl-9-[(4-methylpiperazin-1-yl)methyl]-9H-thioxanthen-2-yl]methanol; fumaric acid CAS Name: (E)-2-butenedioic acid; [7-chloro-1-methyl-9-[(4-methyl-1-piperazinyl)methyl]-9H-thioxanthen-2-yl]methanol IUPAC Name: (E)-but-2-enedioic acid; [7-chloro-1-methyl-9-[(4-methylpiperazin-1-yl)methyl]-9H-thioxanthen-2-yl]methanol Traditional Name: [7-chloro-1-methyl-9-[(4-methylpiperazino)methyl]-9H-thioxanthen-2-yl]methanol; fumaric acid Formula: C29H33ClN2O9S MolecularWeight: 621.09832

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC2=C1C(C3=C(S2)C=CC(=C3)Cl)CN4CCN(CC4)C)CO.C(=CC(=O)O)C(=O)O.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CC1=C(C=CC2=C1C(C3=C(S2)C=CC(=C3)Cl)CN4CCN(CC4)C)CO.C(=C/C(=O)O)\C(=O)O.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C21H25ClN2OS.2C4H4O4/c1-14-15(13-25)3-5-20-21(14)18(12-24-9-7-23(2)8-10-24)17-11-16(22)4-6-19(17)26-20;2*5-3(6)1-2-4(7)8/h3-6,11,18,25H,7-10,12-13H2,1-2H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+