1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-4-ium

Systemtic Name: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-4-ium Openeye Name: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-(2,3-dihydrobenzofuran-5-ylmethyl)piperazin-4-ium CAS Name: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-(2,3-dihydrobenzofuran-5-ylmethyl)piperazin-4-ium IUPAC Name: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-4-ium Traditional Name: 1-(coumaran-5-ylmethyl)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium Formula: C22H27N2O5S+ MolecularWeight: 431.52518

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Descriptors Computed from Structure

Canonical SMILES:

C1COC2=C(C=C(C=C2)S(=O)(=O)N3CC[NH+](CC3)CC4=CC5=C(C=C4)OCC5)OC1

Isomeric SMILES

C1COC2=C(C=C(C=C2)S(=O)(=O)N3CC[NH+](CC3)CC4=CC5=C(C=C4)OCC5)OC1

InChI

InChI=1S/C22H26N2O5S/c25-30(26,19-3-5-21-22(15-19)28-12-1-11-27-21)24-9-7-23(8-10-24)16-17-2-4-20-18(14-17)6-13-29-20/h2-5,14-15H,1,6-13,16H2/p+1