N-(1-adamantyl)-2-[3-[5-(phenylmethyl)-1H-pyrazol-3-yl]pyridin-1-ium-1-yl]ethanamide

Systemtic Name: N-(1-adamantyl)-2-[3-[5-(phenylmethyl)-1H-pyrazol-3-yl]pyridin-1-ium-1-yl]ethanamide Openeye Name: N-(1-adamantyl)-2-[3-(5-benzyl-1H-pyrazol-3-yl)pyridin-1-ium-1-yl]acetamide CAS Name: N-(1-adamantyl)-2-[3-[5-(phenylmethyl)-1H-pyrazol-3-yl]-1-pyridin-1-iumyl]acetamide IUPAC Name: N-(1-adamantyl)-2-[3-(5-benzyl-1H-pyrazol-3-yl)pyridin-1-ium-1-yl]acetamide Traditional Name: N-(1-adamantyl)-2-[3-(5-benzyl-1H-pyrazol-3-yl)pyridin-1-ium-1-yl]acetamide Formula: C27H31N4O+ MolecularWeight: 427.56124

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Descriptors Computed from Structure

Canonical SMILES:

C1C2CC3CC1CC(C2)(C3)NC(=O)C[N+]4=CC=CC(=C4)C5=NNC(=C5)CC6=CC=CC=C6

Isomeric SMILES

C1C2CC3CC1CC(C2)(C3)NC(=O)C[N+]4=CC=CC(=C4)C5=NNC(=C5)CC6=CC=CC=C6

InChI

InChI=1S/C27H30N4O/c32-26(28-27-14-20-9-21(15-27)11-22(10-20)16-27)18-31-8-4-7-23(17-31)25-13-24(29-30-25)12-19-5-2-1-3-6-19/h1-8,13,17,20-22H,9-12,14-16,18H2,(H-,28,29,30,32)/p+1