ethyl 6-[2-(4-methoxyphenyl)-3-(2-oxidanylideneethyl)imidazol-3-ium-1-yl]hexanoate bromide

Systemtic Name: ethyl 6-[2-(4-methoxyphenyl)-3-(2-oxidanylideneethyl)imidazol-3-ium-1-yl]hexanoate bromide Openeye Name: ethyl 6-[2-(4-methoxyphenyl)-3-(2-oxoethyl)imidazol-3-ium-1-yl]hexanoate bromide CAS Name: 6-[2-(4-methoxyphenyl)-3-(2-oxoethyl)-1-imidazol-3-iumyl]hexanoic acid ethyl ester bromide IUPAC Name: ethyl 6-[2-(4-methoxyphenyl)-3-(2-oxoethyl)imidazol-3-ium-1-yl]hexanoate bromide Traditional Name: 6-[3-(2-ketoethyl)-2-(4-methoxyphenyl)imidazol-3-ium-1-yl]hexanoic acid ethyl ester bromide Formula: C20H27BrN2O4 MolecularWeight: 439.34338

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)CCCCCN1C=C[N+](=C1C2=CC=C(C=C2)OC)CC=O.[Br-]

Isomeric SMILES

CCOC(=O)CCCCCN1C=C[N+](=C1C2=CC=C(C=C2)OC)CC=O.[Br-]

InChI

InChI=1S/C20H27N2O4.BrH/c1-3-26-19(24)7-5-4-6-12-21-13-14-22(15-16-23)20(21)17-8-10-18(25-2)11-9-17;/h8-11,13-14,16H,3-7,12,15H2,1-2H3;1H/q+1;/p-1