4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-(3-morpholin-4-ium-4-ylpropyl)piperazin-4-ium-1-carbothioamide

Systemtic Name: 4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-(3-morpholin-4-ium-4-ylpropyl)piperazin-4-ium-1-carbothioamide Openeye Name: 4-(2,3-dihydrobenzofuran-5-ylmethyl)-N-(3-morpholin-4-ium-4-ylpropyl)piperazin-4-ium-1-carbothioamide CAS Name: 4-(2,3-dihydrobenzofuran-5-ylmethyl)-N-[3-(4-morpholin-4-iumyl)propyl]-1-piperazin-4-iumcarbothioamide IUPAC Name: 4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-(3-morpholin-4-ium-4-ylpropyl)piperazin-4-ium-1-carbothioamide Traditional Name: 4-(coumaran-5-ylmethyl)-N-(3-morpholin-4-ium-4-ylpropyl)piperazin-4-ium-1-carbothioamide Formula: C21H34N4O2S+2 MolecularWeight: 406.58526

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Descriptors Computed from Structure

Canonical SMILES:

C1COC2=C1C=C(C=C2)C[NH+]3CCN(CC3)C(=S)NCCC[NH+]4CCOCC4

Isomeric SMILES

C1COC2=C1C=C(C=C2)C[NH+]3CCN(CC3)C(=S)NCCC[NH+]4CCOCC4

InChI

InChI=1S/C21H32N4O2S/c28-21(22-5-1-6-23-11-14-26-15-12-23)25-9-7-24(8-10-25)17-18-2-3-20-19(16-18)4-13-27-20/h2-3,16H,1,4-15,17H2,(H,22,28)/p+2