ethyl 4-(2-phenoxyethyl)-1-[(3-pyrazol-1-ylphenyl)methyl]piperidin-1-ium-4-carboxylate

Systemtic Name: ethyl 4-(2-phenoxyethyl)-1-[(3-pyrazol-1-ylphenyl)methyl]piperidin-1-ium-4-carboxylate Openeye Name: ethyl 4-(2-phenoxyethyl)-1-[(3-pyrazol-1-ylphenyl)methyl]piperidin-1-ium-4-carboxylate CAS Name: 4-(2-phenoxyethyl)-1-[[3-(1-pyrazolyl)phenyl]methyl]-4-piperidin-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl 4-(2-phenoxyethyl)-1-[(3-pyrazol-1-ylphenyl)methyl]piperidin-1-ium-4-carboxylate Traditional Name: 4-(2-phenoxyethyl)-1-(3-pyrazol-1-ylbenzyl)piperidin-1-ium-4-carboxylic acid ethyl ester Formula: C26H32N3O3+ MolecularWeight: 434.55058

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1(CC[NH+](CC1)CC2=CC(=CC=C2)N3C=CC=N3)CCOC4=CC=CC=C4

Isomeric SMILES

CCOC(=O)C1(CC[NH+](CC1)CC2=CC(=CC=C2)N3C=CC=N3)CCOC4=CC=CC=C4

InChI

InChI=1S/C26H31N3O3/c1-2-31-25(30)26(14-19-32-24-10-4-3-5-11-24)12-17-28(18-13-26)21-22-8-6-9-23(20-22)29-16-7-15-27-29/h3-11,15-16,20H,2,12-14,17-19,21H2,1H3/p+1