ethyl 4-[(3S)-1-[[5-(3-methyl-3-oxidanyl-but-1-ynyl)thiophen-2-yl]methyl]piperidin-1-ium-3-yl]piperazine-1-carboxylate

Systemtic Name: ethyl 4-[(3S)-1-[[5-(3-methyl-3-oxidanyl-but-1-ynyl)thiophen-2-yl]methyl]piperidin-1-ium-3-yl]piperazine-1-carboxylate Openeye Name: ethyl 4-[(3S)-1-[[5-(3-hydroxy-3-methyl-but-1-ynyl)-2-thienyl]methyl]piperidin-1-ium-3-yl]piperazine-1-carboxylate CAS Name: 4-[(3S)-1-[[5-(3-hydroxy-3-methylbut-1-ynyl)-2-thiophenyl]methyl]-3-piperidin-1-iumyl]-1-piperazinecarboxylic acid ethyl ester IUPAC Name: ethyl 4-[(3S)-1-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]methyl]piperidin-1-ium-3-yl]piperazine-1-carboxylate Traditional Name: 4-[(3S)-1-[[5-(3-hydroxy-3-methyl-but-1-ynyl)-2-thienyl]methyl]piperidin-1-ium-3-yl]piperazine-1-carboxylic acid ethyl ester Formula: C22H34N3O3S+ MolecularWeight: 420.58866

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)N1CCN(CC1)C2CCC[NH+](C2)CC3=CC=C(S3)C#CC(C)(C)O

Isomeric SMILES

CCOC(=O)N1CCN(CC1)[C@H]2CCC[NH+](C2)CC3=CC=C(S3)C#CC(C)(C)O

InChI

InChI=1S/C22H33N3O3S/c1-4-28-21(26)25-14-12-24(13-15-25)18-6-5-11-23(16-18)17-20-8-7-19(29-20)9-10-22(2,3)27/h7-8,18,27H,4-6,11-17H2,1-3H3/p+1/t18-/m0/s1