N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)ethanamide

Systemtic Name: N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)ethanamide Openeye Name: N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide CAS Name: N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[4-(2-pyridin-1-iumyl)-1-piperazin-1-iumyl]acetamide IUPAC Name: N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide Traditional Name: N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide Formula: C21H27N5OS+2 MolecularWeight: 397.53698

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC2=C(CC1)SC(=C2C#N)NC(=O)C[NH+]3CCN(CC3)C4=CC=CC=[NH+]4

Isomeric SMILES

C1CCC2=C(CC1)SC(=C2C#N)NC(=O)C[NH+]3CCN(CC3)C4=CC=CC=[NH+]4

InChI

InChI=1S/C21H25N5OS/c22-14-17-16-6-2-1-3-7-18(16)28-21(17)24-20(27)15-25-10-12-26(13-11-25)19-8-4-5-9-23-19/h4-5,8-9H,1-3,6-7,10-13,15H2,(H,24,27)/p+2