ethyl 1-(2-bromoethyl)pyridin-1-ium-3-carboxylate; ethyl 1-[2-(3-ethoxycarbonylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium-3-carboxylate

Systemtic Name: ethyl 1-(2-bromoethyl)pyridin-1-ium-3-carboxylate; ethyl 1-[2-(3-ethoxycarbonylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium-3-carboxylate Openeye Name: ethyl 1-(2-bromoethyl)pyridin-1-ium-3-carboxylate; ethyl 1-[2-(3-ethoxycarbonylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium-3-carboxylate CAS Name: 1-(2-bromoethyl)-3-pyridin-1-iumcarboxylic acid ethyl ester; 1-[2-(3-ethoxycarbonyl-1-pyridin-1-iumyl)ethyl]-3-pyridin-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl 1-(2-bromoethyl)pyridin-1-ium-3-carboxylate; ethyl 1-[2-(3-ethoxycarbonylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium-3-carboxylate Traditional Name: 1-(2-bromoethyl)pyridin-1-ium-3-carboxylic acid ethyl ester; 1-[2-(3-carbethoxypyridin-1-ium-1-yl)ethyl]pyridin-1-ium-3-carboxylic acid ethyl ester Formula: C28H35BrN3O6+3 MolecularWeight: 589.498

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C[N+](=CC=C1)CC[N+]2=CC=CC(=C2)C(=O)OCC.CCOC(=O)C1=C[N+](=CC=C1)CCBr

Isomeric SMILES

CCOC(=O)C1=C[N+](=CC=C1)CC[N+]2=CC=CC(=C2)C(=O)OCC.CCOC(=O)C1=C[N+](=CC=C1)CCBr

InChI

InChI=1S/C18H22N2O4.C10H13BrNO2/c1-3-23-17(21)15-7-5-9-19(13-15)11-12-20-10-6-8-16(14-20)18(22)24-4-2;1-2-14-10(13)9-4-3-6-12(8-9)7-5-11/h5-10,13-14H,3-4,11-12H2,1-2H3;3-4,6,8H,2,5,7H2,1H3/q+2;+1