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

Systemtic Name: ethyl (3S)-1-[[5-(3-methyl-3-oxidanyl-but-1-ynyl)thiophen-2-yl]methyl]-3-(phenylmethyl)piperidin-1-ium-3-carboxylate Openeye Name: ethyl (3S)-3-benzyl-1-[[5-(3-hydroxy-3-methyl-but-1-ynyl)-2-thienyl]methyl]piperidin-1-ium-3-carboxylate CAS Name: (3S)-1-[[5-(3-hydroxy-3-methylbut-1-ynyl)-2-thiophenyl]methyl]-3-(phenylmethyl)-3-piperidin-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl (3S)-3-benzyl-1-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]methyl]piperidin-1-ium-3-carboxylate Traditional Name: (3S)-3-benzyl-1-[[5-(3-hydroxy-3-methyl-but-1-ynyl)-2-thienyl]methyl]piperidin-1-ium-3-carboxylic acid ethyl ester Formula: C25H32NO3S+ MolecularWeight: 426.59148

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1(CCC[NH+](C1)CC2=CC=C(S2)C#CC(C)(C)O)CC3=CC=CC=C3

Isomeric SMILES

CCOC(=O)[C@@]1(CCC[NH+](C1)CC2=CC=C(S2)C#CC(C)(C)O)CC3=CC=CC=C3

InChI

InChI=1S/C25H31NO3S/c1-4-29-23(27)25(17-20-9-6-5-7-10-20)14-8-16-26(19-25)18-22-12-11-21(30-22)13-15-24(2,3)28/h5-7,9-12,28H,4,8,14,16-19H2,1-3H3/p+1/t25-/m0/s1