1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-(5-piperidin-1-ylsulfonylpyridin-2-yl)piperazin-1-ium

Systemtic Name: 1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-(5-piperidin-1-ylsulfonylpyridin-2-yl)piperazin-1-ium Openeye Name: 1-(2,3-dihydrobenzofuran-5-ylmethyl)-4-[5-(1-piperidylsulfonyl)-2-pyridyl]piperazin-1-ium CAS Name: 1-(2,3-dihydrobenzofuran-5-ylmethyl)-4-[5-(1-piperidinylsulfonyl)-2-pyridinyl]piperazin-1-ium IUPAC Name: 1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-(5-piperidin-1-ylsulfonylpyridin-2-yl)piperazin-1-ium Traditional Name: 1-(coumaran-5-ylmethyl)-4-(5-piperidinosulfonyl-2-pyridyl)piperazin-1-ium Formula: C23H31N4O3S+ MolecularWeight: 443.58224

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Descriptors Computed from Structure

Canonical SMILES:

C1CCN(CC1)S(=O)(=O)C2=CN=C(C=C2)N3CC[NH+](CC3)CC4=CC5=C(C=C4)OCC5

Isomeric SMILES

C1CCN(CC1)S(=O)(=O)C2=CN=C(C=C2)N3CC[NH+](CC3)CC4=CC5=C(C=C4)OCC5

InChI

InChI=1S/C23H30N4O3S/c28-31(29,27-9-2-1-3-10-27)21-5-7-23(24-17-21)26-13-11-25(12-14-26)18-19-4-6-22-20(16-19)8-15-30-22/h4-7,16-17H,1-3,8-15,18H2/p+1