1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-(3,4-dimethoxyphenyl)sulfonyl-piperazin-1-ium

Systemtic Name: 1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-(3,4-dimethoxyphenyl)sulfonyl-piperazin-1-ium Openeye Name: 1-(2,3-dihydrobenzofuran-5-ylmethyl)-4-(3,4-dimethoxyphenyl)sulfonyl-piperazin-1-ium CAS Name: 1-(2,3-dihydrobenzofuran-5-ylmethyl)-4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-ium IUPAC Name: 1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-ium Traditional Name: 1-(coumaran-5-ylmethyl)-4-(3,4-dimethoxyphenyl)sulfonyl-piperazin-1-ium Formula: C21H27N2O5S+ MolecularWeight: 419.51448

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)S(=O)(=O)N2CC[NH+](CC2)CC3=CC4=C(C=C3)OCC4)OC

Isomeric SMILES

COC1=C(C=C(C=C1)S(=O)(=O)N2CC[NH+](CC2)CC3=CC4=C(C=C3)OCC4)OC

InChI

InChI=1S/C21H26N2O5S/c1-26-20-6-4-18(14-21(20)27-2)29(24,25)23-10-8-22(9-11-23)15-16-3-5-19-17(13-16)7-12-28-19/h3-6,13-14H,7-12,15H2,1-2H3/p+1