N-(2-adamantyl)-3-nitro-4-piperazin-4-ium-1-yl-benzamide

Systemtic Name: N-(2-adamantyl)-3-nitro-4-piperazin-4-ium-1-yl-benzamide Openeye Name: N-(2-adamantyl)-3-nitro-4-piperazin-4-ium-1-yl-benzamide CAS Name: N-(2-adamantyl)-3-nitro-4-(1-piperazin-4-iumyl)benzamide IUPAC Name: N-(2-adamantyl)-3-nitro-4-piperazin-4-ium-1-ylbenzamide Traditional Name: N-(2-adamantyl)-3-nitro-4-piperazin-4-ium-1-yl-benzamide Formula: C21H29N4O3+ MolecularWeight: 385.47996

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH2+]1)C2=C(C=C(C=C2)C(=O)NC3C4CC5CC(C4)CC3C5)[N+](=O)[O-]

Isomeric SMILES

C1CN(CC[NH2+]1)C2=C(C=C(C=C2)C(=O)NC3C4CC5CC(C4)CC3C5)[N+](=O)[O-]

InChI

InChI=1S/C21H28N4O3/c26-21(23-20-16-8-13-7-14(10-16)11-17(20)9-13)15-1-2-18(19(12-15)25(27)28)24-5-3-22-4-6-24/h1-2,12-14,16-17,20,22H,3-11H2,(H,23,26)/p+1