methyl 3-[5-(aminomethyl)-1-ethylsulfonyl-2H-pyridin-1-ium-1-yl]benzoate

Systemtic Name: methyl 3-[5-(aminomethyl)-1-ethylsulfonyl-2H-pyridin-1-ium-1-yl]benzoate Openeye Name: methyl 3-[5-(aminomethyl)-1-ethylsulfonyl-2H-pyridin-1-ium-1-yl]benzoate CAS Name: 3-[5-(aminomethyl)-1-ethylsulfonyl-2H-pyridin-1-ium-1-yl]benzoic acid methyl ester IUPAC Name: methyl 3-[5-(aminomethyl)-1-ethylsulfonyl-2H-pyridin-1-ium-1-yl]benzoate Traditional Name: 3-[5-(aminomethyl)-1-esyl-2H-pyridin-1-ium-1-yl]benzoic acid methyl ester Formula: C16H21N2O4S+ MolecularWeight: 337.41394

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Descriptors Computed from Structure

Canonical SMILES:

CCS(=O)(=O)[N+]1(CC=CC(=C1)CN)C2=CC=CC(=C2)C(=O)OC

Isomeric SMILES

CCS(=O)(=O)[N+]1(CC=CC(=C1)CN)C2=CC=CC(=C2)C(=O)OC

InChI

InChI=1S/C16H21N2O4S/c1-3-23(20,21)18(9-5-6-13(11-17)12-18)15-8-4-7-14(10-15)16(19)22-2/h4-8,10,12H,3,9,11,17H2,1-2H3/q+1