N-[(3R,5S)-3,5-dimethyl-1-adamantyl]-3-nitro-4-piperazin-4-ium-1-yl-benzamide

Systemtic Name: N-[(3R,5S)-3,5-dimethyl-1-adamantyl]-3-nitro-4-piperazin-4-ium-1-yl-benzamide Openeye Name: N-[(3R,5S)-3,5-dimethyl-1-adamantyl]-3-nitro-4-piperazin-4-ium-1-yl-benzamide CAS Name: N-[(3R,5S)-3,5-dimethyl-1-adamantyl]-3-nitro-4-(1-piperazin-4-iumyl)benzamide IUPAC Name: N-[(3R,5S)-3,5-dimethyl-1-adamantyl]-3-nitro-4-piperazin-4-ium-1-ylbenzamide Traditional Name: N-[(3R,5S)-3,5-dimethyl-1-adamantyl]-3-nitro-4-piperazin-4-ium-1-yl-benzamide Formula: C23H33N4O3+ MolecularWeight: 413.53312

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Descriptors Computed from Structure

Canonical SMILES:

CC12CC3CC(C1)(CC(C3)(C2)NC(=O)C4=CC(=C(C=C4)N5CC[NH2+]CC5)[N+](=O)[O-])C

Isomeric SMILES

C[C@@]12CC3C[C@@](C1)(CC(C3)(C2)NC(=O)C4=CC(=C(C=C4)N5CC[NH2+]CC5)[N+](=O)[O-])C

InChI

InChI=1S/C23H32N4O3/c1-21-10-16-11-22(2,13-21)15-23(12-16,14-21)25-20(28)17-3-4-18(19(9-17)27(29)30)26-7-5-24-6-8-26/h3-4,9,16,24H,5-8,10-15H2,1-2H3,(H,25,28)/p+1/t16?,21-,22+,23?