[2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxidanylidene-chromen-7-yl]oxy-2-oxidanylidene-ethyl]azanium bromide

Systemtic Name: [2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxidanylidene-chromen-7-yl]oxy-2-oxidanylidene-ethyl]azanium bromide Openeye Name: [2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxo-chromen-7-yl]oxy-2-oxo-ethyl]ammonium bromide CAS Name: [2-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxo-1-benzopyran-7-yl]oxy]-2-oxoethyl]ammonium bromide IUPAC Name: [2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxochromen-7-yl]oxy-2-oxoethyl]azanium bromide Traditional Name: [2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-keto-2-methyl-chromen-7-yl]oxy-2-keto-ethyl]ammonium bromide Formula: C21H20BrNO6 MolecularWeight: 462.2906

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=O)C2=C(O1)C=C(C=C2)OC(=O)C[NH3+])C3=CC4=C(C=C3)OCCCO4.[Br-]

Isomeric SMILES

CC1=C(C(=O)C2=C(O1)C=C(C=C2)OC(=O)C[NH3+])C3=CC4=C(C=C3)OCCCO4.[Br-]

InChI

InChI=1S/C21H19NO6.BrH/c1-12-20(13-3-6-16-18(9-13)26-8-2-7-25-16)21(24)15-5-4-14(10-17(15)27-12)28-19(23)11-22;/h3-6,9-10H,2,7-8,11,22H2,1H3;1H