(E)-but-2-enedioic acid; (3Z)-3-(2-hexylthioxanthen-9-ylidene)-N,N-dimethyl-propan-1-amine

Systemtic Name: (E)-but-2-enedioic acid; (3Z)-3-(2-hexylthioxanthen-9-ylidene)-N,N-dimethyl-propan-1-amine Openeye Name: fumaric acid; (3Z)-3-(2-hexylthioxanthen-9-ylidene)-N,N-dimethyl-propan-1-amine CAS Name: (E)-2-butenedioic acid; (3Z)-3-(2-hexyl-9-thioxanthenylidene)-N,N-dimethyl-1-propanamine IUPAC Name: (E)-but-2-enedioic acid; (3Z)-3-(2-hexylthioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine Traditional Name: fumaric acid; [(3Z)-3-(2-hexylthioxanthen-9-ylidene)propyl]-dimethyl-amine Formula: C28H35NO4S MolecularWeight: 481.6468

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCC1=CC2=C(C=C1)SC3=CC=CC=C3C2=CCCN(C)C.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CCCCCCC1=CC\2=C(C=C1)SC3=CC=CC=C3/C2=C/CCN(C)C.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C24H31NS.C4H4O4/c1-4-5-6-7-11-19-15-16-24-22(18-19)20(13-10-17-25(2)3)21-12-8-9-14-23(21)26-24;5-3(6)1-2-4(7)8/h8-9,12-16,18H,4-7,10-11,17H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b20-13-;2-1+