[7-bromanyl-3,3-dimethyl-5-(1-oxidanidylpyridin-1-ium-2-yl)-2,4-dihydro-1-benzoxepin-5-yl] ethanoate

Systemtic Name: [7-bromanyl-3,3-dimethyl-5-(1-oxidanidylpyridin-1-ium-2-yl)-2,4-dihydro-1-benzoxepin-5-yl] ethanoate Openeye Name: [7-bromo-3,3-dimethyl-5-(1-oxidopyridin-1-ium-2-yl)-2,4-dihydro-1-benzoxepin-5-yl] acetate CAS Name: acetic acid [7-bromo-3,3-dimethyl-5-(1-oxido-2-pyridin-1-iumyl)-2,4-dihydro-1-benzoxepin-5-yl] ester IUPAC Name: [7-bromo-3,3-dimethyl-5-(1-oxidopyridin-1-ium-2-yl)-2,4-dihydro-1-benzoxepin-5-yl] acetate Traditional Name: acetic acid [7-bromo-3,3-dimethyl-5-(1-oxidopyridin-1-ium-2-yl)-2,4-dihydro-1-benzoxepin-5-yl] ester Formula: C19H20BrNO4 MolecularWeight: 406.2704

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)OC1(CC(COC2=C1C=C(C=C2)Br)(C)C)C3=CC=CC=[N+]3[O-]

Isomeric SMILES

CC(=O)OC1(CC(COC2=C1C=C(C=C2)Br)(C)C)C3=CC=CC=[N+]3[O-]

InChI

InChI=1S/C19H20BrNO4/c1-13(22)25-19(17-6-4-5-9-21(17)23)11-18(2,3)12-24-16-8-7-14(20)10-15(16)19/h4-10H,11-12H2,1-3H3