1,3-benzothiazol-2-ylmethyl 2-pyrrolidin-1-ylpyridin-1-ium-3-carboxylate

Systemtic Name: 1,3-benzothiazol-2-ylmethyl 2-pyrrolidin-1-ylpyridin-1-ium-3-carboxylate Openeye Name: 1,3-benzothiazol-2-ylmethyl 2-pyrrolidin-1-ylpyridin-1-ium-3-carboxylate CAS Name: 2-(1-pyrrolidinyl)-3-pyridin-1-iumcarboxylic acid 1,3-benzothiazol-2-ylmethyl ester IUPAC Name: 1,3-benzothiazol-2-ylmethyl 2-pyrrolidin-1-ylpyridin-1-ium-3-carboxylate Traditional Name: 2-pyrrolidinopyridin-1-ium-3-carboxylic acid 1,3-benzothiazol-2-ylmethyl ester Formula: C18H18N3O2S+ MolecularWeight: 340.41942

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Descriptors Computed from Structure

Canonical SMILES:

C1CCN(C1)C2=C(C=CC=[NH+]2)C(=O)OCC3=NC4=CC=CC=C4S3

Isomeric SMILES

C1CCN(C1)C2=C(C=CC=[NH+]2)C(=O)OCC3=NC4=CC=CC=C4S3

InChI

InChI=1S/C18H17N3O2S/c22-18(13-6-5-9-19-17(13)21-10-3-4-11-21)23-12-16-20-14-7-1-2-8-15(14)24-16/h1-2,5-9H,3-4,10-12H2/p+1