N,N-diethyl-2-[[4-(hydroxymethyl)-9-oxidanylidene-thioxanthen-1-yl]amino]ethanamine oxide; methanoic acid

Systemtic Name: N,N-diethyl-2-[[4-(hydroxymethyl)-9-oxidanylidene-thioxanthen-1-yl]amino]ethanamine oxide; methanoic acid Openeye Name: N,N-diethyl-2-[[4-(hydroxymethyl)-9-oxo-thioxanthen-1-yl]amino]ethanamine oxide; formic acid CAS Name: N,N-diethyl-2-[[4-(hydroxymethyl)-9-oxo-1-thioxanthenyl]amino]ethanamine oxide; formic acid IUPAC Name: N,N-diethyl-2-[[4-(hydroxymethyl)-9-oxothioxanthen-1-yl]amino]ethanamine oxide; formic acid Traditional Name: N,N-diethyl-2-[(9-keto-4-methylol-thioxanthen-1-yl)amino]ethanamine oxide; formic acid Formula: C21H26N2O5S MolecularWeight: 418.50654

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Descriptors Computed from Structure

Canonical SMILES:

CC[N+](CC)(CCNC1=C2C(=C(C=C1)CO)SC3=CC=CC=C3C2=O)[O-].C(=O)O

Isomeric SMILES

CC[N+](CC)(CCNC1=C2C(=C(C=C1)CO)SC3=CC=CC=C3C2=O)[O-].C(=O)O

InChI

InChI=1S/C20H24N2O3S.CH2O2/c1-3-22(25,4-2)12-11-21-16-10-9-14(13-23)20-18(16)19(24)15-7-5-6-8-17(15)26-20;2-1-3/h5-10,21,23H,3-4,11-13H2,1-2H3;1H,(H,2,3)