N-[[(3S)-1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-1-ium-3-yl]methyl]quinoline-8-sulfonamide

Systemtic Name: N-[[(3S)-1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-1-ium-3-yl]methyl]quinoline-8-sulfonamide Openeye Name: N-[[(3S)-1-(2,3-dihydrobenzofuran-5-ylmethyl)piperidin-1-ium-3-yl]methyl]quinoline-8-sulfonamide CAS Name: N-[[(3S)-1-(2,3-dihydrobenzofuran-5-ylmethyl)-3-piperidin-1-iumyl]methyl]-8-quinolinesulfonamide IUPAC Name: N-[[(3S)-1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-1-ium-3-yl]methyl]quinoline-8-sulfonamide Traditional Name: N-[[(3S)-1-(coumaran-5-ylmethyl)piperidin-1-ium-3-yl]methyl]quinoline-8-sulfonamide Formula: C24H28N3O3S+ MolecularWeight: 438.56242

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(C[NH+](C1)CC2=CC3=C(C=C2)OCC3)CNS(=O)(=O)C4=CC=CC5=C4N=CC=C5

Isomeric SMILES

C1C[C@@H](C[NH+](C1)CC2=CC3=C(C=C2)OCC3)CNS(=O)(=O)C4=CC=CC5=C4N=CC=C5

InChI

InChI=1S/C24H27N3O3S/c28-31(29,23-7-1-5-20-6-2-11-25-24(20)23)26-15-19-4-3-12-27(17-19)16-18-8-9-22-21(14-18)10-13-30-22/h1-2,5-9,11,14,19,26H,3-4,10,12-13,15-17H2/p+1/t19-/m1/s1