[4-(1-adamantyl)piperazin-4-ium-1-yl]-(4-chloranyl-2-nitro-phenyl)methanone

Systemtic Name: [4-(1-adamantyl)piperazin-4-ium-1-yl]-(4-chloranyl-2-nitro-phenyl)methanone Openeye Name: [4-(1-adamantyl)piperazin-4-ium-1-yl]-(4-chloro-2-nitro-phenyl)methanone CAS Name: [4-(1-adamantyl)-1-piperazin-4-iumyl]-(4-chloro-2-nitrophenyl)methanone IUPAC Name: [4-(1-adamantyl)piperazin-4-ium-1-yl]-(4-chloro-2-nitrophenyl)methanone Traditional Name: [4-(1-adamantyl)piperazin-4-ium-1-yl]-(4-chloro-2-nitro-phenyl)methanone Formula: C21H27ClN3O3+ MolecularWeight: 404.91038

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1C23CC4CC(C2)CC(C4)C3)C(=O)C5=C(C=C(C=C5)Cl)[N+](=O)[O-]

Isomeric SMILES

C1CN(CC[NH+]1C23CC4CC(C2)CC(C4)C3)C(=O)C5=C(C=C(C=C5)Cl)[N+](=O)[O-]

InChI

InChI=1S/C21H26ClN3O3/c22-17-1-2-18(19(10-17)25(27)28)20(26)23-3-5-24(6-4-23)21-11-14-7-15(12-21)9-16(8-14)13-21/h1-2,10,14-16H,3-9,11-13H2/p+1