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

Systemtic Name: ethyl 4-[(3S)-1-[[4-(3-methyl-3-oxidanyl-but-1-ynyl)phenyl]methyl]piperidin-1-ium-3-yl]piperazine-1-carboxylate Openeye Name: ethyl 4-[(3S)-1-[[4-(3-hydroxy-3-methyl-but-1-ynyl)phenyl]methyl]piperidin-1-ium-3-yl]piperazine-1-carboxylate CAS Name: 4-[(3S)-1-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-3-piperidin-1-iumyl]-1-piperazinecarboxylic acid ethyl ester IUPAC Name: ethyl 4-[(3S)-1-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]piperidin-1-ium-3-yl]piperazine-1-carboxylate Traditional Name: 4-[(3S)-1-[4-(3-hydroxy-3-methyl-but-1-ynyl)benzyl]piperidin-1-ium-3-yl]piperazine-1-carboxylic acid ethyl ester Formula: C24H36N3O3+ MolecularWeight: 414.56094

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)N1CCN(CC1)C2CCC[NH+](C2)CC3=CC=C(C=C3)C#CC(C)(C)O

Isomeric SMILES

CCOC(=O)N1CCN(CC1)[C@H]2CCC[NH+](C2)CC3=CC=C(C=C3)C#CC(C)(C)O

InChI

InChI=1S/C24H35N3O3/c1-4-30-23(28)27-16-14-26(15-17-27)22-6-5-13-25(19-22)18-21-9-7-20(8-10-21)11-12-24(2,3)29/h7-10,22,29H,4-6,13-19H2,1-3H3/p+1/t22-/m0/s1