ethyl 1-[2-(1-adamantyl)-2-oxidanylidene-ethyl]pyridin-1-ium-4-carboxylate bromide

Systemtic Name: ethyl 1-[2-(1-adamantyl)-2-oxidanylidene-ethyl]pyridin-1-ium-4-carboxylate bromide Openeye Name: ethyl 1-[2-(1-adamantyl)-2-oxo-ethyl]pyridin-1-ium-4-carboxylate bromide CAS Name: 1-[2-(1-adamantyl)-2-oxoethyl]-4-pyridin-1-iumcarboxylic acid ethyl ester bromide IUPAC Name: ethyl 1-[2-(1-adamantyl)-2-oxoethyl]pyridin-1-ium-4-carboxylate bromide Traditional Name: 1-[2-(1-adamantyl)-2-keto-ethyl]pyridin-1-ium-4-carboxylic acid ethyl ester bromide Formula: C20H26BrNO3 MolecularWeight: 408.32934

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC=[N+](C=C1)CC(=O)C23CC4CC(C2)CC(C4)C3.[Br-]

Isomeric SMILES

CCOC(=O)C1=CC=[N+](C=C1)CC(=O)C23CC4CC(C2)CC(C4)C3.[Br-]

InChI

InChI=1S/C20H26NO3.BrH/c1-2-24-19(23)17-3-5-21(6-4-17)13-18(22)20-10-14-7-15(11-20)9-16(8-14)12-20;/h3-6,14-16H,2,7-13H2,1H3;1H/q+1;/p-1