2-[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)ethanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

Systemtic Name: 2-[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)ethanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide Openeye Name: 2-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxamide CAS Name: 2-[[1-oxo-2-[4-(2-pyridin-1-iumyl)-1-piperazin-1-iumyl]ethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide IUPAC Name: 2-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide Traditional Name: 2-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxamide Formula: C20H27N5O2S+2 MolecularWeight: 401.52568

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC2=C(C1)C(=C(S2)NC(=O)C[NH+]3CCN(CC3)C4=CC=CC=[NH+]4)C(=O)N

Isomeric SMILES

C1CCC2=C(C1)C(=C(S2)NC(=O)C[NH+]3CCN(CC3)C4=CC=CC=[NH+]4)C(=O)N

InChI

InChI=1S/C20H25N5O2S/c21-19(27)18-14-5-1-2-6-15(14)28-20(18)23-17(26)13-24-9-11-25(12-10-24)16-7-3-4-8-22-16/h3-4,7-8H,1-2,5-6,9-13H2,(H2,21,27)(H,23,26)/p+2