dimethyl-[(3E)-3-(5-oxidanylidene-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]azanium; 4-oxidanyl-4-oxidanylidene-butanoate

Systemtic Name: dimethyl-[(3E)-3-(5-oxidanylidene-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]azanium; 4-oxidanyl-4-oxidanylidene-butanoate Openeye Name: dimethyl-[(3E)-3-(5-oxo-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]ammonium; 4-hydroxy-4-oxo-butanoate CAS Name: dimethyl-[(3E)-3-(5-oxo-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]ammonium; 4-hydroxy-4-oxobutanoate IUPAC Name: dimethyl-[(3E)-3-(5-oxo-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]azanium; 4-hydroxy-4-oxobutanoate Traditional Name: 4-hydroxy-4-keto-butyrate; [(3E)-3-(5-keto-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-dimethyl-ammonium Formula: C23H27NO5S MolecularWeight: 429.52918

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+](C)CCC=C1C2=CC=CC=C2CS(=O)C3=CC=CC=C31.C(CC(=O)[O-])C(=O)O

Isomeric SMILES

C[NH+](C)CC/C=C/1\C2=CC=CC=C2CS(=O)C3=CC=CC=C31.C(CC(=O)[O-])C(=O)O

InChI

InChI=1S/C19H21NOS.C4H6O4/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-22(21)19-12-6-5-10-18(17)19;5-3(6)1-2-4(7)8/h3-6,8-12H,7,13-14H2,1-2H3;1-2H2,(H,5,6)(H,7,8)/b17-11+;