methyl 3-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]benzoate

Systemtic Name: methyl 3-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]benzoate Openeye Name: methyl 3-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]benzoate CAS Name: 3-[[(2R)-2-(1,3-benzothiazol-2-yl)-1-piperidin-1-iumyl]methyl]benzoic acid methyl ester IUPAC Name: methyl 3-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]benzoate Traditional Name: 3-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]benzoic acid methyl ester Formula: C21H23N2O2S+ MolecularWeight: 367.48452

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC(=CC=C1)C[NH+]2CCCCC2C3=NC4=CC=CC=C4S3

Isomeric SMILES

COC(=O)C1=CC(=CC=C1)C[NH+]2CCCC[C@@H]2C3=NC4=CC=CC=C4S3

InChI

InChI=1S/C21H22N2O2S/c1-25-21(24)16-8-6-7-15(13-16)14-23-12-5-4-10-18(23)20-22-17-9-2-3-11-19(17)26-20/h2-3,6-9,11,13,18H,4-5,10,12,14H2,1H3/p+1/t18-/m1/s1