ethyl (3S)-1-[(1-ethyl-3,5-dimethyl-pyrazol-4-yl)methyl]-3-(2-phenoxyethyl)piperidin-1-ium-3-carboxylate

Systemtic Name: ethyl (3S)-1-[(1-ethyl-3,5-dimethyl-pyrazol-4-yl)methyl]-3-(2-phenoxyethyl)piperidin-1-ium-3-carboxylate Openeye Name: ethyl (3S)-1-[(1-ethyl-3,5-dimethyl-pyrazol-4-yl)methyl]-3-(2-phenoxyethyl)piperidin-1-ium-3-carboxylate CAS Name: (3S)-1-[(1-ethyl-3,5-dimethyl-4-pyrazolyl)methyl]-3-(2-phenoxyethyl)-3-piperidin-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl (3S)-1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(2-phenoxyethyl)piperidin-1-ium-3-carboxylate Traditional Name: (3S)-1-[(1-ethyl-3,5-dimethyl-pyrazol-4-yl)methyl]-3-(2-phenoxyethyl)piperidin-1-ium-3-carboxylic acid ethyl ester Formula: C24H36N3O3+ MolecularWeight: 414.56094

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C(=C(C(=N1)C)C[NH+]2CCCC(C2)(CCOC3=CC=CC=C3)C(=O)OCC)C

Isomeric SMILES

CCN1C(=C(C(=N1)C)C[NH+]2CCC[C@@](C2)(CCOC3=CC=CC=C3)C(=O)OCC)C

InChI

InChI=1S/C24H35N3O3/c1-5-27-20(4)22(19(3)25-27)17-26-15-10-13-24(18-26,23(28)29-6-2)14-16-30-21-11-8-7-9-12-21/h7-9,11-12H,5-6,10,13-18H2,1-4H3/p+1/t24-/m0/s1