[(3E)-3-(3-bromanyl-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-dimethyl-azanium; 4-oxidanyl-4-oxidanylidene-butanoate

Systemtic Name: [(3E)-3-(3-bromanyl-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-dimethyl-azanium; 4-oxidanyl-4-oxidanylidene-butanoate Openeye Name: [(3E)-3-(3-bromo-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-dimethyl-ammonium; 4-hydroxy-4-oxo-butanoate CAS Name: [(3E)-3-(3-bromo-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-dimethylammonium; 4-hydroxy-4-oxobutanoate IUPAC Name: [(3E)-3-(3-bromo-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-dimethylazanium; 4-hydroxy-4-oxobutanoate Traditional Name: [(3E)-3-(3-bromo-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-dimethyl-ammonium; 4-hydroxy-4-keto-butyrate Formula: C23H26BrNO4S MolecularWeight: 492.42584

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+](C)CCC=C1C2=C(C=C(C=C2)Br)SCC3=CC=CC=C31.C(CC(=O)[O-])C(=O)O

Isomeric SMILES

C[NH+](C)CC/C=C\1/C2=C(C=C(C=C2)Br)SCC3=CC=CC=C31.C(CC(=O)[O-])C(=O)O

InChI

InChI=1S/C19H20BrNS.C4H6O4/c1-21(2)11-5-8-17-16-7-4-3-6-14(16)13-22-19-12-15(20)9-10-18(17)19;5-3(6)1-2-4(7)8/h3-4,6-10,12H,5,11,13H2,1-2H3;1-2H2,(H,5,6)(H,7,8)/b17-8+;