2-benzo[b][1]benzothiepin-5-yloxyethyl(dimethyl)azanium; (Z)-4-oxidanyl-4-oxidanylidene-but-2-enoate

Systemtic Name: 2-benzo[b][1]benzothiepin-5-yloxyethyl(dimethyl)azanium; (Z)-4-oxidanyl-4-oxidanylidene-but-2-enoate Openeye Name: 2-benzo[b][1]benzothiepin-5-yloxyethyl(dimethyl)ammonium; (Z)-4-hydroxy-4-oxo-but-2-enoate CAS Name: 2-(5-benzo[b][1]benzothiepinyloxy)ethyl-dimethylammonium; (Z)-4-hydroxy-4-oxo-2-butenoate IUPAC Name: 2-benzo[b][1]benzothiepin-5-yloxyethyl(dimethyl)azanium; (Z)-4-hydroxy-4-oxobut-2-enoate Traditional Name: 2-benzo[b][1]benzothiepin-5-yloxyethyl(dimethyl)ammonium; (Z)-4-hydroxy-4-keto-but-2-enoate Formula: C22H23NO5S MolecularWeight: 413.48672

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C[NH+](C)CCOC1=CC2=CC=CC=C2SC3=CC=CC=C31.C(=CC(=O)[O-])C(=O)O

Isomeric SMILES

C[NH+](C)CCOC1=CC2=CC=CC=C2SC3=CC=CC=C31.C(=C\C(=O)[O-])\C(=O)O

InChI

InChI=1S/C18H19NOS.C4H4O4/c1-19(2)11-12-20-16-13-14-7-3-5-9-17(14)21-18-10-6-4-8-15(16)18;5-3(6)1-2-4(7)8/h3-10,13H,11-12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-