methyl 1-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxidanylidene-ethyl]piperidin-1-ium-4-carboxylate

Systemtic Name: methyl 1-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxidanylidene-ethyl]piperidin-1-ium-4-carboxylate Openeye Name: methyl 1-[2-[(3R)-3-(1,3-benzothiazol-2-yl)-1-piperidyl]-2-oxo-ethyl]piperidin-1-ium-4-carboxylate CAS Name: 1-[2-[(3R)-3-(1,3-benzothiazol-2-yl)-1-piperidinyl]-2-oxoethyl]-4-piperidin-1-iumcarboxylic acid methyl ester IUPAC Name: methyl 1-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]piperidin-1-ium-4-carboxylate Traditional Name: 1-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidino]-2-keto-ethyl]piperidin-1-ium-4-carboxylic acid methyl ester Formula: C21H28N3O3S+ MolecularWeight: 402.53032

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1CC[NH+](CC1)CC(=O)N2CCCC(C2)C3=NC4=CC=CC=C4S3

Isomeric SMILES

COC(=O)C1CC[NH+](CC1)CC(=O)N2CCC[C@H](C2)C3=NC4=CC=CC=C4S3

InChI

InChI=1S/C21H27N3O3S/c1-27-21(26)15-8-11-23(12-9-15)14-19(25)24-10-4-5-16(13-24)20-22-17-6-2-3-7-18(17)28-20/h2-3,6-7,15-16H,4-5,8-14H2,1H3/p+1/t16-/m1/s1