N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide

Systemtic Name: N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide Openeye Name: N-(3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl)-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide CAS Name: N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[4-(2-pyridin-1-iumyl)-1-piperazin-1-iumyl]propanamide IUPAC Name: N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide Traditional Name: N-(3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl)-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propionamide Formula: C21H27N5OS+2 MolecularWeight: 397.53698

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H25N5OS/c22-15-17-16-5-1-2-6-18(16)28-21(17)24-20(27)8-10-25-11-13-26(14-12-25)19-7-3-4-9-23-19/h3-4,7,9H,1-2,5-6,8,10-14H2,(H,24,27)/p+2