1-[4-(6-chloranylpyridin-1-ium-2-yl)piperazin-1-yl]-2-(2-phenyl-2-adamantyl)ethanone

Systemtic Name: 1-[4-(6-chloranylpyridin-1-ium-2-yl)piperazin-1-yl]-2-(2-phenyl-2-adamantyl)ethanone Openeye Name: 1-[4-(6-chloropyridin-1-ium-2-yl)piperazin-1-yl]-2-(2-phenyl-2-adamantyl)ethanone CAS Name: 1-[4-(6-chloro-2-pyridin-1-iumyl)-1-piperazinyl]-2-(2-phenyl-2-adamantyl)ethanone IUPAC Name: 1-[4-(6-chloropyridin-1-ium-2-yl)piperazin-1-yl]-2-(2-phenyl-2-adamantyl)ethanone Traditional Name: 1-[4-(6-chloropyridin-1-ium-2-yl)piperazino]-2-(2-phenyl-2-adamantyl)ethanone Formula: C27H33ClN3O+ MolecularWeight: 451.02342

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1C2=[NH+]C(=CC=C2)Cl)C(=O)CC3(C4CC5CC(C4)CC3C5)C6=CC=CC=C6

Isomeric SMILES

C1CN(CCN1C2=[NH+]C(=CC=C2)Cl)C(=O)CC3(C4CC5CC(C4)CC3C5)C6=CC=CC=C6

InChI

InChI=1S/C27H32ClN3O/c28-24-7-4-8-25(29-24)30-9-11-31(12-10-30)26(32)18-27(21-5-2-1-3-6-21)22-14-19-13-20(16-22)17-23(27)15-19/h1-8,19-20,22-23H,9-18H2/p+1