methyl 6-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-4-ium-1-yl]carbothioylamino]hexanoate

Systemtic Name: methyl 6-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-4-ium-1-yl]carbothioylamino]hexanoate Openeye Name: methyl 6-[[4-(2,3-dihydrobenzofuran-5-ylmethyl)piperazin-4-ium-1-carbothioyl]amino]hexanoate CAS Name: 6-[[[4-(2,3-dihydrobenzofuran-5-ylmethyl)-1-piperazin-4-iumyl]-sulfanylidenemethyl]amino]hexanoic acid methyl ester IUPAC Name: methyl 6-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-4-ium-1-carbothioyl]amino]hexanoate Traditional Name: 6-[[4-(coumaran-5-ylmethyl)piperazin-4-ium-1-carbothioyl]amino]hexanoic acid methyl ester Formula: C21H32N3O3S+ MolecularWeight: 406.56208

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)CCCCCNC(=S)N1CC[NH+](CC1)CC2=CC3=C(C=C2)OCC3

Isomeric SMILES

COC(=O)CCCCCNC(=S)N1CC[NH+](CC1)CC2=CC3=C(C=C2)OCC3

InChI

InChI=1S/C21H31N3O3S/c1-26-20(25)5-3-2-4-9-22-21(28)24-12-10-23(11-13-24)16-17-6-7-19-18(15-17)8-14-27-19/h6-7,15H,2-5,8-14,16H2,1H3,(H,22,28)/p+1