methyl 4-[[(3S)-3-[ethyl(pyridin-4-ylmethyl)amino]piperidin-1-ium-1-yl]methyl]benzoate

Systemtic Name: methyl 4-[[(3S)-3-[ethyl(pyridin-4-ylmethyl)amino]piperidin-1-ium-1-yl]methyl]benzoate Openeye Name: methyl 4-[[(3S)-3-[ethyl(4-pyridylmethyl)amino]piperidin-1-ium-1-yl]methyl]benzoate CAS Name: 4-[[(3S)-3-[ethyl(pyridin-4-ylmethyl)amino]-1-piperidin-1-iumyl]methyl]benzoic acid methyl ester IUPAC Name: methyl 4-[[(3S)-3-[ethyl(pyridin-4-ylmethyl)amino]piperidin-1-ium-1-yl]methyl]benzoate Traditional Name: 4-[[(3S)-3-[ethyl(4-pyridylmethyl)amino]piperidin-1-ium-1-yl]methyl]benzoic acid methyl ester Formula: C22H30N3O2+ MolecularWeight: 368.4925

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Descriptors Computed from Structure

Canonical SMILES:

CCN(CC1=CC=NC=C1)C2CCC[NH+](C2)CC3=CC=C(C=C3)C(=O)OC

Isomeric SMILES

CCN(CC1=CC=NC=C1)[C@H]2CCC[NH+](C2)CC3=CC=C(C=C3)C(=O)OC

InChI

InChI=1S/C22H29N3O2/c1-3-25(16-19-10-12-23-13-11-19)21-5-4-14-24(17-21)15-18-6-8-20(9-7-18)22(26)27-2/h6-13,21H,3-5,14-17H2,1-2H3/p+1/t21-/m0/s1