ethyl 4-[(3S)-3-[4-(phenylmethyl)-1H-pyrazol-5-yl]piperidin-1-ium-1-yl]piperidine-1-carboxylate

Systemtic Name: ethyl 4-[(3S)-3-[4-(phenylmethyl)-1H-pyrazol-5-yl]piperidin-1-ium-1-yl]piperidine-1-carboxylate Openeye Name: ethyl 4-[(3S)-3-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-ium-1-yl]piperidine-1-carboxylate CAS Name: 4-[(3S)-3-[4-(phenylmethyl)-1H-pyrazol-5-yl]-1-piperidin-1-iumyl]-1-piperidinecarboxylic acid ethyl ester IUPAC Name: ethyl 4-[(3S)-3-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-ium-1-yl]piperidine-1-carboxylate Traditional Name: 4-[(3S)-3-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-ium-1-yl]piperidine-1-carboxylic acid ethyl ester Formula: C23H33N4O2+ MolecularWeight: 397.53372

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)N1CCC(CC1)[NH+]2CCCC(C2)C3=C(C=NN3)CC4=CC=CC=C4

Isomeric SMILES

CCOC(=O)N1CCC(CC1)[NH+]2CCC[C@@H](C2)C3=C(C=NN3)CC4=CC=CC=C4

InChI

InChI=1S/C23H32N4O2/c1-2-29-23(28)26-13-10-21(11-14-26)27-12-6-9-19(17-27)22-20(16-24-25-22)15-18-7-4-3-5-8-18/h3-5,7-8,16,19,21H,2,6,9-15,17H2,1H3,(H,24,25)/p+1/t19-/m0/s1