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

Systemtic Name: ethyl (3S)-1-[4-(1,3-benzothiazol-3-ium-2-yl)quinolin-2-yl]piperidine-3-carboxylate Openeye Name: ethyl (3S)-1-[4-(1,3-benzothiazol-3-ium-2-yl)-2-quinolyl]piperidine-3-carboxylate CAS Name: (3S)-1-[4-(1,3-benzothiazol-3-ium-2-yl)-2-quinolinyl]-3-piperidinecarboxylic acid ethyl ester IUPAC Name: ethyl (3S)-1-[4-(1,3-benzothiazol-3-ium-2-yl)quinolin-2-yl]piperidine-3-carboxylate Traditional Name: (3S)-1-[4-(1,3-benzothiazol-3-ium-2-yl)-2-quinolyl]nipecotic acid ethyl ester Formula: C24H24N3O2S+ MolecularWeight: 418.53126

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1CCCN(C1)C2=NC3=CC=CC=C3C(=C2)C4=[NH+]C5=CC=CC=C5S4

Isomeric SMILES

CCOC(=O)[C@H]1CCCN(C1)C2=NC3=CC=CC=C3C(=C2)C4=[NH+]C5=CC=CC=C5S4

InChI

InChI=1S/C24H23N3O2S/c1-2-29-24(28)16-8-7-13-27(15-16)22-14-18(17-9-3-4-10-19(17)25-22)23-26-20-11-5-6-12-21(20)30-23/h3-6,9-12,14,16H,2,7-8,13,15H2,1H3/p+1/t16-/m0/s1