(E)-but-2-enedioate; 5-(4-thioxanthen-9-ylidenepiperidin-1-yl)pentanoate

Systemtic Name: (E)-but-2-enedioate; 5-(4-thioxanthen-9-ylidenepiperidin-1-yl)pentanoate Openeye Name: (E)-but-2-enedioate; 5-(4-thioxanthen-9-ylidene-1-piperidyl)pentanoate CAS Name: (E)-2-butenedioate; 5-[4-(9-thioxanthenylidene)-1-piperidinyl]pentanoate IUPAC Name: (E)-but-2-enedioate; 5-(4-thioxanthen-9-ylidenepiperidin-1-yl)pentanoate Traditional Name: 5-(4-thioxanthen-9-ylidenepiperidino)valerate fumarate Formula: C27H26NO6S-3 MolecularWeight: 492.56344

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCC1=C2C3=CC=CC=C3SC4=CC=CC=C42)CCCCC(=O)[O-].C(=CC(=O)[O-])C(=O)[O-]

Isomeric SMILES

C1CN(CCC1=C2C3=CC=CC=C3SC4=CC=CC=C42)CCCCC(=O)[O-].C(=C/C(=O)[O-])\C(=O)[O-]

InChI

InChI=1S/C23H25NO2S.C4H4O4/c25-22(26)11-5-6-14-24-15-12-17(13-16-24)23-18-7-1-3-9-20(18)27-21-10-4-2-8-19(21)23;5-3(6)1-2-4(7)8/h1-4,7-10H,5-6,11-16H2,(H,25,26);1-2H,(H,5,6)(H,7,8)/p-3/b;2-1+