(E)-but-2-enedioate; (3E)-3-(1-ethylthioxanthen-9-ylidene)-N,N-dimethyl-propan-1-amine; hydrate

Systemtic Name: (E)-but-2-enedioate; (3E)-3-(1-ethylthioxanthen-9-ylidene)-N,N-dimethyl-propan-1-amine; hydrate Openeye Name: (E)-but-2-enedioate; (3E)-3-(1-ethylthioxanthen-9-ylidene)-N,N-dimethyl-propan-1-amine; hydrate CAS Name: (E)-2-butenedioate; (3E)-3-(1-ethyl-9-thioxanthenylidene)-N,N-dimethyl-1-propanamine; hydrate IUPAC Name: (E)-but-2-enedioate; (3E)-3-(1-ethylthioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine; hydrate Traditional Name: [(3E)-3-(1-ethylthioxanthen-9-ylidene)propyl]-dimethyl-amine fumarate hydrate Formula: C24H27NO5S-2 MolecularWeight: 441.53988

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=C2C(=CC=C1)SC3=CC=CC=C3C2=CCCN(C)C.C(=CC(=O)[O-])C(=O)[O-].O

Isomeric SMILES

CCC1=C\2C(=CC=C1)SC3=CC=CC=C3/C2=C\CCN(C)C.C(=C/C(=O)[O-])\C(=O)[O-].O

InChI

InChI=1S/C20H23NS.C4H4O4.H2O/c1-4-15-9-7-13-19-20(15)17(11-8-14-21(2)3)16-10-5-6-12-18(16)22-19;5-3(6)1-2-4(7)8;/h5-7,9-13H,4,8,14H2,1-3H3;1-2H,(H,5,6)(H,7,8);1H2/p-2/b17-11+;2-1+;