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

Systemtic Name: ethyl 4-[[(3S)-3-[(3,4-dimethoxyphenyl)amino]piperidin-1-ium-1-yl]methyl]-1H-pyrazole-5-carboxylate Openeye Name: ethyl 4-[[(3S)-3-(3,4-dimethoxyanilino)piperidin-1-ium-1-yl]methyl]-1H-pyrazole-5-carboxylate CAS Name: 4-[[(3S)-3-(3,4-dimethoxyanilino)-1-piperidin-1-iumyl]methyl]-1H-pyrazole-5-carboxylic acid ethyl ester IUPAC Name: ethyl 4-[[(3S)-3-(3,4-dimethoxyanilino)piperidin-1-ium-1-yl]methyl]-1H-pyrazole-5-carboxylate Traditional Name: 4-[[(3S)-3-(3,4-dimethoxyanilino)piperidin-1-ium-1-yl]methyl]-1H-pyrazole-5-carboxylic acid ethyl ester Formula: C20H29N4O4+ MolecularWeight: 389.46866

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(C=NN1)C[NH+]2CCCC(C2)NC3=CC(=C(C=C3)OC)OC

Isomeric SMILES

CCOC(=O)C1=C(C=NN1)C[NH+]2CCC[C@@H](C2)NC3=CC(=C(C=C3)OC)OC

InChI

InChI=1S/C20H28N4O4/c1-4-28-20(25)19-14(11-21-23-19)12-24-9-5-6-16(13-24)22-15-7-8-17(26-2)18(10-15)27-3/h7-8,10-11,16,22H,4-6,9,12-13H2,1-3H3,(H,21,23)/p+1/t16-/m0/s1