ethyl 2-(3-thiophen-2-ylcarbonyl-1-azoniabicyclo[2.2.2]octan-1-yl)ethanoate bromide

Systemtic Name: ethyl 2-(3-thiophen-2-ylcarbonyl-1-azoniabicyclo[2.2.2]octan-1-yl)ethanoate bromide Openeye Name: ethyl 2-[3-(thiophene-2-carbonyl)quinuclidin-1-ium-1-yl]acetate bromide CAS Name: 2-[3-[oxo(thiophen-2-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]acetic acid ethyl ester bromide IUPAC Name: ethyl 2-[3-(thiophene-2-carbonyl)-1-azoniabicyclo[2.2.2]octan-1-yl]acetate bromide Traditional Name: 2-[3-(2-thenoyl)quinuclidin-1-ium-1-yl]acetic acid ethyl ester bromide Formula: C16H22BrNO3S MolecularWeight: 388.31978

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C[N+]12CCC(CC1)C(C2)C(=O)C3=CC=CS3.[Br-]

Isomeric SMILES

CCOC(=O)C[N+]12CCC(CC1)C(C2)C(=O)C3=CC=CS3.[Br-]

InChI

InChI=1S/C16H22NO3S.BrH/c1-2-20-15(18)11-17-7-5-12(6-8-17)13(10-17)16(19)14-4-3-9-21-14;/h3-4,9,12-13H,2,5-8,10-11H2,1H3;1H/q+1;/p-1