3-(5-cyano-6H-benzo[b][1]benzothiepin-5-yl)propyl-dimethyl-azanium; (Z)-4-oxidanyl-4-oxidanylidene-but-2-enoate

Systemtic Name: 3-(5-cyano-6H-benzo[b][1]benzothiepin-5-yl)propyl-dimethyl-azanium; (Z)-4-oxidanyl-4-oxidanylidene-but-2-enoate Openeye Name: 3-(5-cyano-6H-benzo[b][1]benzothiepin-5-yl)propyl-dimethyl-ammonium; (Z)-4-hydroxy-4-oxo-but-2-enoate CAS Name: 3-(5-cyano-6H-benzo[b][1]benzothiepin-5-yl)propyl-dimethylammonium; (Z)-4-hydroxy-4-oxo-2-butenoate IUPAC Name: 3-(5-cyano-6H-benzo[b][1]benzothiepin-5-yl)propyl-dimethylazanium; (Z)-4-hydroxy-4-oxobut-2-enoate Traditional Name: 3-(5-cyano-6H-benzo[b][1]benzothiepin-5-yl)propyl-dimethyl-ammonium; (Z)-4-hydroxy-4-keto-but-2-enoate Formula: C24H26N2O4S MolecularWeight: 438.53924

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+](C)CCCC1(CC2=CC=CC=C2SC3=CC=CC=C31)C#N.C(=CC(=O)[O-])C(=O)O

Isomeric SMILES

C[NH+](C)CCCC1(CC2=CC=CC=C2SC3=CC=CC=C31)C#N.C(=C\C(=O)[O-])\C(=O)O

InChI

InChI=1S/C20H22N2S.C4H4O4/c1-22(2)13-7-12-20(15-21)14-16-8-3-5-10-18(16)23-19-11-6-4-9-17(19)20;5-3(6)1-2-4(7)8/h3-6,8-11H,7,12-14H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-