4-[6-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-4-ium-1-yl]pyridin-1-ium-3-yl]sulfonylmorpholine

Systemtic Name: 4-[6-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-4-ium-1-yl]pyridin-1-ium-3-yl]sulfonylmorpholine Openeye Name: 4-[6-[4-(2,3-dihydrobenzofuran-5-ylmethyl)piperazin-4-ium-1-yl]pyridin-1-ium-3-yl]sulfonylmorpholine CAS Name: 4-[[6-[4-(2,3-dihydrobenzofuran-5-ylmethyl)-1-piperazin-4-iumyl]-3-pyridin-1-iumyl]sulfonyl]morpholine IUPAC Name: 4-[6-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-4-ium-1-yl]pyridin-1-ium-3-yl]sulfonylmorpholine Traditional Name: 4-[6-[4-(coumaran-5-ylmethyl)piperazin-4-ium-1-yl]pyridin-1-ium-3-yl]sulfonylmorpholine Formula: C22H30N4O4S+2 MolecularWeight: 446.563

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1COC2=C1C=C(C=C2)C[NH+]3CCN(CC3)C4=[NH+]C=C(C=C4)S(=O)(=O)N5CCOCC5

Isomeric SMILES

C1COC2=C1C=C(C=C2)C[NH+]3CCN(CC3)C4=[NH+]C=C(C=C4)S(=O)(=O)N5CCOCC5

InChI

InChI=1S/C22H28N4O4S/c27-31(28,26-10-13-29-14-11-26)20-2-4-22(23-16-20)25-8-6-24(7-9-25)17-18-1-3-21-19(15-18)5-12-30-21/h1-4,15-16H,5-14,17H2/p+2