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

Systemtic Name: ethyl 1-[[5-(3-methyl-3-oxidanyl-but-1-ynyl)thiophen-2-yl]methyl]-4-(phenylmethyl)piperidin-1-ium-4-carboxylate Openeye Name: ethyl 4-benzyl-1-[[5-(3-hydroxy-3-methyl-but-1-ynyl)-2-thienyl]methyl]piperidin-1-ium-4-carboxylate CAS Name: 1-[[5-(3-hydroxy-3-methylbut-1-ynyl)-2-thiophenyl]methyl]-4-(phenylmethyl)-4-piperidin-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl 4-benzyl-1-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]methyl]piperidin-1-ium-4-carboxylate Traditional Name: 4-benzyl-1-[[5-(3-hydroxy-3-methyl-but-1-ynyl)-2-thienyl]methyl]piperidin-1-ium-4-carboxylic acid ethyl ester Formula: C25H32NO3S+ MolecularWeight: 426.59148

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1(CC[NH+](CC1)CC2=CC=C(S2)C#CC(C)(C)O)CC3=CC=CC=C3

Isomeric SMILES

CCOC(=O)C1(CC[NH+](CC1)CC2=CC=C(S2)C#CC(C)(C)O)CC3=CC=CC=C3

InChI

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