diethyl-[2-[[4-(hydroxymethyl)-9-oxidanylidene-thioxanthen-1-yl]amino]ethyl]azanium; methanesulfonate

Systemtic Name: diethyl-[2-[[4-(hydroxymethyl)-9-oxidanylidene-thioxanthen-1-yl]amino]ethyl]azanium; methanesulfonate Openeye Name: diethyl-[2-[[4-(hydroxymethyl)-9-oxo-thioxanthen-1-yl]amino]ethyl]ammonium; methanesulfonate CAS Name: diethyl-[2-[[4-(hydroxymethyl)-9-oxo-1-thioxanthenyl]amino]ethyl]ammonium; methanesulfonate IUPAC Name: diethyl-[2-[[4-(hydroxymethyl)-9-oxothioxanthen-1-yl]amino]ethyl]azanium; methanesulfonate Traditional Name: diethyl-[2-[(9-keto-4-methylol-thioxanthen-1-yl)amino]ethyl]ammonium mesylate Formula: C21H28N2O5S2 MolecularWeight: 452.58742

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H24N2O2S.CH4O3S/c1-3-22(4-2)12-11-21-16-10-9-14(13-23)20-18(16)19(24)15-7-5-6-8-17(15)25-20;1-5(2,3)4/h5-10,21,23H,3-4,11-13H2,1-2H3;1H3,(H,2,3,4)