ethyl 1-[[4-(4-oxidanylbut-1-ynyl)phenyl]methyl]-4-(2-phenoxyethyl)piperidin-1-ium-4-carboxylate

Systemtic Name: ethyl 1-[[4-(4-oxidanylbut-1-ynyl)phenyl]methyl]-4-(2-phenoxyethyl)piperidin-1-ium-4-carboxylate Openeye Name: ethyl 1-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]-4-(2-phenoxyethyl)piperidin-1-ium-4-carboxylate CAS Name: 1-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]-4-(2-phenoxyethyl)-4-piperidin-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl 1-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]-4-(2-phenoxyethyl)piperidin-1-ium-4-carboxylate Traditional Name: 1-[4-(4-hydroxybut-1-ynyl)benzyl]-4-(2-phenoxyethyl)piperidin-1-ium-4-carboxylic acid ethyl ester Formula: C27H34NO4+ MolecularWeight: 436.56316

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1(CC[NH+](CC1)CC2=CC=C(C=C2)C#CCCO)CCOC3=CC=CC=C3

Isomeric SMILES

CCOC(=O)C1(CC[NH+](CC1)CC2=CC=C(C=C2)C#CCCO)CCOC3=CC=CC=C3

InChI

InChI=1S/C27H33NO4/c1-2-31-26(30)27(17-21-32-25-9-4-3-5-10-25)15-18-28(19-16-27)22-24-13-11-23(12-14-24)8-6-7-20-29/h3-5,9-14,29H,2,7,15-22H2,1H3/p+1