2-[(5S,7R)-3-bromanyl-1-adamantyl]-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethanone

Systemtic Name: 2-[(5S,7R)-3-bromanyl-1-adamantyl]-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethanone Openeye Name: 2-[(5S,7R)-3-bromo-1-adamantyl]-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethanone CAS Name: 2-[(5S,7R)-3-bromo-1-adamantyl]-1-[4-(2-pyridin-1-iumyl)-1-piperazinyl]ethanone IUPAC Name: 2-[(5S,7R)-3-bromo-1-adamantyl]-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethanone Traditional Name: 2-[(5S,7R)-3-bromo-1-adamantyl]-1-(4-pyridin-1-ium-2-ylpiperazino)ethanone Formula: C21H29BrN3O+ MolecularWeight: 419.37846

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1C2=CC=CC=[NH+]2)C(=O)CC34CC5CC(C3)CC(C5)(C4)Br

Isomeric SMILES

C1CN(CCN1C2=CC=CC=[NH+]2)C(=O)CC34C[C@H]5C[C@@H](C3)CC(C5)(C4)Br

InChI

InChI=1S/C21H28BrN3O/c22-21-12-16-9-17(13-21)11-20(10-16,15-21)14-19(26)25-7-5-24(6-8-25)18-3-1-2-4-23-18/h1-4,16-17H,5-15H2/p+1/t16-,17+,20?,21?