N-(2-ethylphenyl)-2-[4-[[3-(methylsulfanylmethyl)-1-benzofuran-2-yl]carbonyl]piperazin-1-ium-1-yl]ethanamide

Systemtic Name: N-(2-ethylphenyl)-2-[4-[[3-(methylsulfanylmethyl)-1-benzofuran-2-yl]carbonyl]piperazin-1-ium-1-yl]ethanamide Openeye Name: N-(2-ethylphenyl)-2-[4-[3-(methylsulfanylmethyl)benzofuran-2-carbonyl]piperazin-1-ium-1-yl]acetamide CAS Name: N-(2-ethylphenyl)-2-[4-[[3-[(methylthio)methyl]-2-benzofuranyl]-oxomethyl]-1-piperazin-1-iumyl]acetamide IUPAC Name: N-(2-ethylphenyl)-2-[4-[3-(methylsulfanylmethyl)-1-benzofuran-2-carbonyl]piperazin-1-ium-1-yl]acetamide Traditional Name: N-(2-ethylphenyl)-2-[4-[3-[(methylthio)methyl]benzofuran-2-carbonyl]piperazin-1-ium-1-yl]acetamide Formula: C25H30N3O3S+ MolecularWeight: 452.589

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC=CC=C1NC(=O)C[NH+]2CCN(CC2)C(=O)C3=C(C4=CC=CC=C4O3)CSC

Isomeric SMILES

CCC1=CC=CC=C1NC(=O)C[NH+]2CCN(CC2)C(=O)C3=C(C4=CC=CC=C4O3)CSC

InChI

InChI=1S/C25H29N3O3S/c1-3-18-8-4-6-10-21(18)26-23(29)16-27-12-14-28(15-13-27)25(30)24-20(17-32-2)19-9-5-7-11-22(19)31-24/h4-11H,3,12-17H2,1-2H3,(H,26,29)/p+1