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

Systemtic Name: ethyl 6-[2-(3-methoxyphenyl)-3-(2-oxidanylideneethyl)imidazol-3-ium-1-yl]hexanoate bromide Openeye Name: ethyl 6-[2-(3-methoxyphenyl)-3-(2-oxoethyl)imidazol-3-ium-1-yl]hexanoate bromide CAS Name: 6-[2-(3-methoxyphenyl)-3-(2-oxoethyl)-1-imidazol-3-iumyl]hexanoic acid ethyl ester bromide IUPAC Name: ethyl 6-[2-(3-methoxyphenyl)-3-(2-oxoethyl)imidazol-3-ium-1-yl]hexanoate bromide Traditional Name: 6-[3-(2-ketoethyl)-2-(3-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(=CC=C2)OC)CC=O.[Br-]

Isomeric SMILES

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

InChI

InChI=1S/C20H27N2O4.BrH/c1-3-26-19(24)10-5-4-6-11-21-12-13-22(14-15-23)20(21)17-8-7-9-18(16-17)25-2;/h7-9,12-13,15-16H,3-6,10-11,14H2,1-2H3;1H/q+1;/p-1