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

Systemtic Name: 3-(6H-benzo[b][1,4]benzodioxepin-6-yl)propyl-dimethyl-azanium; (Z)-4-oxidanyl-4-oxidanylidene-but-2-enoate Openeye Name: 3-(6H-benzo[b][1,4]benzodioxepin-6-yl)propyl-dimethyl-ammonium; (Z)-4-hydroxy-4-oxo-but-2-enoate CAS Name: 3-(6H-benzo[b][1,4]benzodioxepin-6-yl)propyl-dimethylammonium; (Z)-4-hydroxy-4-oxo-2-butenoate IUPAC Name: 3-(6H-benzo[b][1,4]benzodioxepin-6-yl)propyl-dimethylazanium; (Z)-4-hydroxy-4-oxobut-2-enoate Traditional Name: 3-(6H-benzo[b][1,4]benzodioxepin-6-yl)propyl-dimethyl-ammonium; (Z)-4-hydroxy-4-keto-but-2-enoate Formula: C22H25NO6 MolecularWeight: 399.437

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+](C)CCCC1C2=CC=CC=C2OC3=CC=CC=C3O1.C(=CC(=O)[O-])C(=O)O

Isomeric SMILES

C[NH+](C)CCCC1C2=CC=CC=C2OC3=CC=CC=C3O1.C(=C\C(=O)[O-])\C(=O)O

InChI

InChI=1S/C18H21NO2.C4H4O4/c1-19(2)13-7-12-16-14-8-3-4-9-15(14)20-17-10-5-6-11-18(17)21-16;5-3(6)1-2-4(7)8/h3-6,8-11,16H,7,12-13H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-