3-(11-cyano-6H-benzo[c][1]benzothiepin-11-yl)propyl-dimethyl-azanium; 2-oxidanyl-2-oxidanylidene-ethanoate

Systemtic Name: 3-(11-cyano-6H-benzo[c][1]benzothiepin-11-yl)propyl-dimethyl-azanium; 2-oxidanyl-2-oxidanylidene-ethanoate Openeye Name: 3-(11-cyano-6H-benzo[c][1]benzothiepin-11-yl)propyl-dimethyl-ammonium; 2-hydroxy-2-oxo-acetate CAS Name: 3-(11-cyano-6H-benzo[c][1]benzothiepin-11-yl)propyl-dimethylammonium; 2-hydroxy-2-oxoacetate IUPAC Name: 3-(11-cyano-6H-benzo[c][1]benzothiepin-11-yl)propyl-dimethylazanium; 2-hydroxy-2-oxoacetate Traditional Name: 3-(11-cyano-6H-benzo[c][1]benzothiepin-11-yl)propyl-dimethyl-ammonium binoxalate Formula: C22H24N2O4S MolecularWeight: 412.50196

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+](C)CCCC1(C2=CC=CC=C2CSC3=CC=CC=C31)C#N.C(=O)(C(=O)[O-])O

Isomeric SMILES

C[NH+](C)CCCC1(C2=CC=CC=C2CSC3=CC=CC=C31)C#N.C(=O)(C(=O)[O-])O

InChI

InChI=1S/C20H22N2S.C2H2O4/c1-22(2)13-7-12-20(15-21)17-9-4-3-8-16(17)14-23-19-11-6-5-10-18(19)20;3-1(4)2(5)6/h3-6,8-11H,7,12-14H2,1-2H3;(H,3,4)(H,5,6)