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

Systemtic Name: 1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-(5-pyrrolidin-1-ylsulfonylpyridin-1-ium-2-yl)piperazin-1-ium Openeye Name: 1-(2,3-dihydrobenzofuran-5-ylmethyl)-4-(5-pyrrolidin-1-ylsulfonylpyridin-1-ium-2-yl)piperazin-1-ium CAS Name: 1-(2,3-dihydrobenzofuran-5-ylmethyl)-4-[5-(1-pyrrolidinylsulfonyl)-2-pyridin-1-iumyl]piperazin-1-ium IUPAC Name: 1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-(5-pyrrolidin-1-ylsulfonylpyridin-1-ium-2-yl)piperazin-1-ium Traditional Name: 1-(coumaran-5-ylmethyl)-4-(5-pyrrolidinosulfonylpyridin-1-ium-2-yl)piperazin-1-ium Formula: C22H30N4O3S+2 MolecularWeight: 430.5636

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Descriptors Computed from Structure

Canonical SMILES:

C1CCN(C1)S(=O)(=O)C2=C[NH+]=C(C=C2)N3CC[NH+](CC3)CC4=CC5=C(C=C4)OCC5

Isomeric SMILES

C1CCN(C1)S(=O)(=O)C2=C[NH+]=C(C=C2)N3CC[NH+](CC3)CC4=CC5=C(C=C4)OCC5

InChI

InChI=1S/C22H28N4O3S/c27-30(28,26-8-1-2-9-26)20-4-6-22(23-16-20)25-12-10-24(11-13-25)17-18-3-5-21-19(15-18)7-14-29-21/h3-6,15-16H,1-2,7-14,17H2/p+2