ethyl (3S)-3-(2-methoxyethyl)-1-[[5-(3-methyl-3-oxidanyl-but-1-ynyl)thiophen-2-yl]methyl]piperidin-1-ium-3-carboxylate

Systemtic Name: ethyl (3S)-3-(2-methoxyethyl)-1-[[5-(3-methyl-3-oxidanyl-but-1-ynyl)thiophen-2-yl]methyl]piperidin-1-ium-3-carboxylate Openeye Name: ethyl (3S)-1-[[5-(3-hydroxy-3-methyl-but-1-ynyl)-2-thienyl]methyl]-3-(2-methoxyethyl)piperidin-1-ium-3-carboxylate CAS Name: (3S)-1-[[5-(3-hydroxy-3-methylbut-1-ynyl)-2-thiophenyl]methyl]-3-(2-methoxyethyl)-3-piperidin-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl (3S)-1-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]methyl]-3-(2-methoxyethyl)piperidin-1-ium-3-carboxylate Traditional Name: (3S)-1-[[5-(3-hydroxy-3-methyl-but-1-ynyl)-2-thienyl]methyl]-3-(2-methoxyethyl)piperidin-1-ium-3-carboxylic acid ethyl ester Formula: C21H32NO4S+ MolecularWeight: 394.54808

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1(CCC[NH+](C1)CC2=CC=C(S2)C#CC(C)(C)O)CCOC

Isomeric SMILES

CCOC(=O)[C@@]1(CCC[NH+](C1)CC2=CC=C(S2)C#CC(C)(C)O)CCOC

InChI

InChI=1S/C21H31NO4S/c1-5-26-19(23)21(12-14-25-4)10-6-13-22(16-21)15-18-8-7-17(27-18)9-11-20(2,3)24/h7-8,24H,5-6,10,12-16H2,1-4H3/p+1/t21-/m0/s1