ethyl 2-[2-[4-(1-adamantyl)piperazin-4-ium-1-yl]ethanoylamino]-5-ethyl-thiophene-3-carboxylate

Systemtic Name: ethyl 2-[2-[4-(1-adamantyl)piperazin-4-ium-1-yl]ethanoylamino]-5-ethyl-thiophene-3-carboxylate Openeye Name: ethyl 2-[[2-[4-(1-adamantyl)piperazin-4-ium-1-yl]acetyl]amino]-5-ethyl-thiophene-3-carboxylate CAS Name: 2-[[2-[4-(1-adamantyl)-1-piperazin-4-iumyl]-1-oxoethyl]amino]-5-ethyl-3-thiophenecarboxylic acid ethyl ester IUPAC Name: ethyl 2-[[2-[4-(1-adamantyl)piperazin-4-ium-1-yl]acetyl]amino]-5-ethylthiophene-3-carboxylate Traditional Name: 2-[[2-[4-(1-adamantyl)piperazin-4-ium-1-yl]acetyl]amino]-5-ethyl-thiophene-3-carboxylic acid ethyl ester Formula: C25H38N3O3S+ MolecularWeight: 460.65252

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC(=C(S1)NC(=O)CN2CC[NH+](CC2)C34CC5CC(C3)CC(C5)C4)C(=O)OCC

Isomeric SMILES

CCC1=CC(=C(S1)NC(=O)CN2CC[NH+](CC2)C34CC5CC(C3)CC(C5)C4)C(=O)OCC

InChI

InChI=1S/C25H37N3O3S/c1-3-20-12-21(24(30)31-4-2)23(32-20)26-22(29)16-27-5-7-28(8-6-27)25-13-17-9-18(14-25)11-19(10-17)15-25/h12,17-19H,3-11,13-16H2,1-2H3,(H,26,29)/p+1