4-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]butane-1-sulfonate

Systemtic Name: 4-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]butane-1-sulfonate Openeye Name: 4-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]butane-1-sulfonate CAS Name: 4-[(3S)-3-(1,3-benzothiazol-2-yl)-1-piperidin-1-iumyl]-1-butanesulfonate IUPAC Name: 4-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]butane-1-sulfonate Traditional Name: 4-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]butane-1-sulfonate Formula: C16H22N2O3S2 MolecularWeight: 354.48748

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(C[NH+](C1)CCCCS(=O)(=O)[O-])C2=NC3=CC=CC=C3S2

Isomeric SMILES

C1C[C@@H](C[NH+](C1)CCCCS(=O)(=O)[O-])C2=NC3=CC=CC=C3S2

InChI

InChI=1S/C16H22N2O3S2/c19-23(20,21)11-4-3-9-18-10-5-6-13(12-18)16-17-14-7-1-2-8-15(14)22-16/h1-2,7-8,13H,3-6,9-12H2,(H,19,20,21)/t13-/m0/s1