[4-(1-adamantyl)piperazin-4-ium-1-yl]-[4-[(4-bromanylpyrazol-1-yl)methyl]phenyl]methanone

Systemtic Name: [4-(1-adamantyl)piperazin-4-ium-1-yl]-[4-[(4-bromanylpyrazol-1-yl)methyl]phenyl]methanone Openeye Name: [4-(1-adamantyl)piperazin-4-ium-1-yl]-[4-[(4-bromopyrazol-1-yl)methyl]phenyl]methanone CAS Name: [4-(1-adamantyl)-1-piperazin-4-iumyl]-[4-[(4-bromo-1-pyrazolyl)methyl]phenyl]methanone IUPAC Name: [4-(1-adamantyl)piperazin-4-ium-1-yl]-[4-[(4-bromopyrazol-1-yl)methyl]phenyl]methanone Traditional Name: [4-(1-adamantyl)piperazin-4-ium-1-yl]-[4-[(4-bromopyrazol-1-yl)methyl]phenyl]methanone Formula: C25H32BrN4O+ MolecularWeight: 484.45178

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1C23CC4CC(C2)CC(C4)C3)C(=O)C5=CC=C(C=C5)CN6C=C(C=N6)Br

Isomeric SMILES

C1CN(CC[NH+]1C23CC4CC(C2)CC(C4)C3)C(=O)C5=CC=C(C=C5)CN6C=C(C=N6)Br

InChI

InChI=1S/C25H31BrN4O/c26-23-15-27-30(17-23)16-18-1-3-22(4-2-18)24(31)28-5-7-29(8-6-28)25-12-19-9-20(13-25)11-21(10-19)14-25/h1-4,15,17,19-21H,5-14,16H2/p+1