ethyl 4-[[methyl-[(3S)-1-phenethylpiperidin-1-ium-3-yl]amino]methyl]-1H-pyrazole-5-carboxylate

Systemtic Name: ethyl 4-[[methyl-[(3S)-1-phenethylpiperidin-1-ium-3-yl]amino]methyl]-1H-pyrazole-5-carboxylate Openeye Name: ethyl 4-[[methyl-[(3S)-1-phenethylpiperidin-1-ium-3-yl]amino]methyl]-1H-pyrazole-5-carboxylate CAS Name: 4-[[methyl-[(3S)-1-phenethyl-3-piperidin-1-iumyl]amino]methyl]-1H-pyrazole-5-carboxylic acid ethyl ester IUPAC Name: ethyl 4-[[methyl-[(3S)-1-phenethylpiperidin-1-ium-3-yl]amino]methyl]-1H-pyrazole-5-carboxylate Traditional Name: 4-[[methyl-[(3S)-1-phenethylpiperidin-1-ium-3-yl]amino]methyl]-1H-pyrazole-5-carboxylic acid ethyl ester Formula: C21H31N4O2+ MolecularWeight: 371.49644

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(C=NN1)CN(C)C2CCC[NH+](C2)CCC3=CC=CC=C3

Isomeric SMILES

CCOC(=O)C1=C(C=NN1)CN(C)[C@H]2CCC[NH+](C2)CCC3=CC=CC=C3

InChI

InChI=1S/C21H30N4O2/c1-3-27-21(26)20-18(14-22-23-20)15-24(2)19-10-7-12-25(16-19)13-11-17-8-5-4-6-9-17/h4-6,8-9,14,19H,3,7,10-13,15-16H2,1-2H3,(H,22,23)/p+1/t19-/m0/s1