ethyl 4-[[[(3S)-1-(2,3-dihydro-1H-inden-2-yl)piperidin-1-ium-3-yl]-methyl-amino]methyl]-1H-pyrazole-5-carboxylate

Systemtic Name: ethyl 4-[[[(3S)-1-(2,3-dihydro-1H-inden-2-yl)piperidin-1-ium-3-yl]-methyl-amino]methyl]-1H-pyrazole-5-carboxylate Openeye Name: ethyl 4-[[[(3S)-1-indan-2-ylpiperidin-1-ium-3-yl]-methyl-amino]methyl]-1H-pyrazole-5-carboxylate CAS Name: 4-[[[(3S)-1-(2,3-dihydro-1H-inden-2-yl)-3-piperidin-1-iumyl]-methylamino]methyl]-1H-pyrazole-5-carboxylic acid ethyl ester IUPAC Name: ethyl 4-[[[(3S)-1-(2,3-dihydro-1H-inden-2-yl)piperidin-1-ium-3-yl]-methylamino]methyl]-1H-pyrazole-5-carboxylate Traditional Name: 4-[[[(3S)-1-indan-2-ylpiperidin-1-ium-3-yl]-methyl-amino]methyl]-1H-pyrazole-5-carboxylic acid ethyl ester Formula: C22H31N4O2+ MolecularWeight: 383.50714

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(C=NN1)CN(C)C2CCC[NH+](C2)C3CC4=CC=CC=C4C3

Isomeric SMILES

CCOC(=O)C1=C(C=NN1)CN(C)[C@H]2CCC[NH+](C2)C3CC4=CC=CC=C4C3

InChI

InChI=1S/C22H30N4O2/c1-3-28-22(27)21-18(13-23-24-21)14-25(2)19-9-6-10-26(15-19)20-11-16-7-4-5-8-17(16)12-20/h4-5,7-8,13,19-20H,3,6,9-12,14-15H2,1-2H3,(H,23,24)/p+1/t19-/m0/s1