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

Systemtic Name: N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide Openeye Name: N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide CAS Name: N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-[4-(2-pyridin-1-iumyl)-1-piperazin-1-iumyl]propanamide IUPAC Name: N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide Traditional Name: N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propionamide Formula: C22H29N5OS+2 MolecularWeight: 411.56356

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H27N5OS/c23-16-18-17-6-2-1-3-7-19(17)29-22(18)25-21(28)9-11-26-12-14-27(15-13-26)20-8-4-5-10-24-20/h4-5,8,10H,1-3,6-7,9,11-15H2,(H,25,28)/p+2