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

Systemtic Name: ethyl (3S)-1-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxidanylidene-ethyl]piperidin-1-ium-3-carboxylate Openeye Name: ethyl (3S)-1-[2-[4-(1,3-benzothiazol-2-yl)-1-piperidyl]-2-oxo-ethyl]piperidin-1-ium-3-carboxylate CAS Name: (3S)-1-[2-[4-(1,3-benzothiazol-2-yl)-1-piperidinyl]-2-oxoethyl]-3-piperidin-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl (3S)-1-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]piperidin-1-ium-3-carboxylate Traditional Name: (3S)-1-[2-[4-(1,3-benzothiazol-2-yl)piperidino]-2-keto-ethyl]piperidin-1-ium-3-carboxylic acid ethyl ester Formula: C22H30N3O3S+ MolecularWeight: 416.5569

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1CCC[NH+](C1)CC(=O)N2CCC(CC2)C3=NC4=CC=CC=C4S3

Isomeric SMILES

CCOC(=O)[C@H]1CCC[NH+](C1)CC(=O)N2CCC(CC2)C3=NC4=CC=CC=C4S3

InChI

InChI=1S/C22H29N3O3S/c1-2-28-22(27)17-6-5-11-24(14-17)15-20(26)25-12-9-16(10-13-25)21-23-18-7-3-4-8-19(18)29-21/h3-4,7-8,16-17H,2,5-6,9-15H2,1H3/p+1/t17-/m0/s1