2-(5-cyano-6H-benzo[b][1]benzothiepin-5-yl)ethyl-dimethyl-azanium; 2-oxidanyl-2-oxidanylidene-ethanoate

Systemtic Name: 2-(5-cyano-6H-benzo[b][1]benzothiepin-5-yl)ethyl-dimethyl-azanium; 2-oxidanyl-2-oxidanylidene-ethanoate Openeye Name: 2-(5-cyano-6H-benzo[b][1]benzothiepin-5-yl)ethyl-dimethyl-ammonium; 2-hydroxy-2-oxo-acetate CAS Name: 2-(5-cyano-6H-benzo[b][1]benzothiepin-5-yl)ethyl-dimethylammonium; 2-hydroxy-2-oxoacetate IUPAC Name: 2-(5-cyano-6H-benzo[b][1]benzothiepin-5-yl)ethyl-dimethylazanium; 2-hydroxy-2-oxoacetate Traditional Name: 2-(5-cyano-6H-benzo[b][1]benzothiepin-5-yl)ethyl-dimethyl-ammonium binoxalate Formula: C21H22N2O4S MolecularWeight: 398.47538

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+](C)CCC1(CC2=CC=CC=C2SC3=CC=CC=C31)C#N.C(=O)(C(=O)[O-])O

Isomeric SMILES

C[NH+](C)CCC1(CC2=CC=CC=C2SC3=CC=CC=C31)C#N.C(=O)(C(=O)[O-])O

InChI

InChI=1S/C19H20N2S.C2H2O4/c1-21(2)12-11-19(14-20)13-15-7-3-5-9-17(15)22-18-10-6-4-8-16(18)19;3-1(4)2(5)6/h3-10H,11-13H2,1-2H3;(H,3,4)(H,5,6)