ethyl 4-(phenylmethyl)-1-[(1-propan-2-ylpyrazol-4-yl)methyl]piperidin-1-ium-4-carboxylate

Systemtic Name: ethyl 4-(phenylmethyl)-1-[(1-propan-2-ylpyrazol-4-yl)methyl]piperidin-1-ium-4-carboxylate Openeye Name: ethyl 4-benzyl-1-[(1-isopropylpyrazol-4-yl)methyl]piperidin-1-ium-4-carboxylate CAS Name: 4-(phenylmethyl)-1-[(1-propan-2-yl-4-pyrazolyl)methyl]-4-piperidin-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl 4-benzyl-1-[(1-propan-2-ylpyrazol-4-yl)methyl]piperidin-1-ium-4-carboxylate Traditional Name: 4-benzyl-1-[(1-isopropylpyrazol-4-yl)methyl]piperidin-1-ium-4-carboxylic acid ethyl ester Formula: C22H32N3O2+ MolecularWeight: 370.50838

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1(CC[NH+](CC1)CC2=CN(N=C2)C(C)C)CC3=CC=CC=C3

Isomeric SMILES

CCOC(=O)C1(CC[NH+](CC1)CC2=CN(N=C2)C(C)C)CC3=CC=CC=C3

InChI

InChI=1S/C22H31N3O2/c1-4-27-21(26)22(14-19-8-6-5-7-9-19)10-12-24(13-11-22)16-20-15-23-25(17-20)18(2)3/h5-9,15,17-18H,4,10-14,16H2,1-3H3/p+1