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

Systemtic Name: ethyl (3S)-1-[[4-(3-methyl-3-oxidanyl-but-1-ynyl)phenyl]methyl]-3-(phenylmethyl)piperidin-1-ium-3-carboxylate Openeye Name: ethyl (3S)-3-benzyl-1-[[4-(3-hydroxy-3-methyl-but-1-ynyl)phenyl]methyl]piperidin-1-ium-3-carboxylate CAS Name: (3S)-1-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-3-(phenylmethyl)-3-piperidin-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl (3S)-3-benzyl-1-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]piperidin-1-ium-3-carboxylate Traditional Name: (3S)-3-benzyl-1-[4-(3-hydroxy-3-methyl-but-1-ynyl)benzyl]piperidin-1-ium-3-carboxylic acid ethyl ester Formula: C27H34NO3+ MolecularWeight: 420.56376

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1(CCC[NH+](C1)CC2=CC=C(C=C2)C#CC(C)(C)O)CC3=CC=CC=C3

Isomeric SMILES

CCOC(=O)[C@@]1(CCC[NH+](C1)CC2=CC=C(C=C2)C#CC(C)(C)O)CC3=CC=CC=C3

InChI

InChI=1S/C27H33NO3/c1-4-31-25(29)27(19-23-9-6-5-7-10-23)16-8-18-28(21-27)20-24-13-11-22(12-14-24)15-17-26(2,3)30/h5-7,9-14,30H,4,8,16,18-21H2,1-3H3/p+1/t27-/m0/s1