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

Systemtic Name: (E)-but-2-enedioic acid; (3E)-N,N-dimethyl-3-(2-pentylthioxanthen-9-ylidene)propan-1-amine; hydrate Openeye Name: (3E)-N,N-dimethyl-3-(2-pentylthioxanthen-9-ylidene)propan-1-amine; fumaric acid; hydrate CAS Name: (E)-2-butenedioic acid; (3E)-N,N-dimethyl-3-(2-pentyl-9-thioxanthenylidene)-1-propanamine; hydrate IUPAC Name: (E)-but-2-enedioic acid; (3E)-N,N-dimethyl-3-(2-pentylthioxanthen-9-ylidene)propan-1-amine; hydrate Traditional Name: [(3E)-3-(2-amylthioxanthen-9-ylidene)propyl]-dimethyl-amine; fumaric acid; hydrate Formula: C27H35NO5S MolecularWeight: 485.6355

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCC1=CC2=C(C=C1)SC3=CC=CC=C3C2=CCCN(C)C.C(=CC(=O)O)C(=O)O.O

Isomeric SMILES

CCCCCC1=CC\2=C(C=C1)SC3=CC=CC=C3/C2=C\CCN(C)C.C(=C/C(=O)O)\C(=O)O.O

InChI

InChI=1S/C23H29NS.C4H4O4.H2O/c1-4-5-6-10-18-14-15-23-21(17-18)19(12-9-16-24(2)3)20-11-7-8-13-22(20)25-23;5-3(6)1-2-4(7)8;/h7-8,11-15,17H,4-6,9-10,16H2,1-3H3;1-2H,(H,5,6)(H,7,8);1H2/b19-12+;2-1+;