1-(1-adamantyl)-4-(2-chloranyl-5-nitro-phenyl)sulfonyl-piperazin-1-ium

Systemtic Name: 1-(1-adamantyl)-4-(2-chloranyl-5-nitro-phenyl)sulfonyl-piperazin-1-ium Openeye Name: 1-(1-adamantyl)-4-(2-chloro-5-nitro-phenyl)sulfonyl-piperazin-1-ium CAS Name: 1-(1-adamantyl)-4-(2-chloro-5-nitrophenyl)sulfonylpiperazin-1-ium IUPAC Name: 1-(1-adamantyl)-4-(2-chloro-5-nitrophenyl)sulfonylpiperazin-1-ium Traditional Name: 1-(1-adamantyl)-4-(2-chloro-5-nitro-phenyl)sulfonyl-piperazin-1-ium Formula: C20H27ClN3O4S+ MolecularWeight: 440.96408

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H26ClN3O4S/c21-18-2-1-17(24(25)26)10-19(18)29(27,28)23-5-3-22(4-6-23)20-11-14-7-15(12-20)9-16(8-14)13-20/h1-2,10,14-16H,3-9,11-13H2/p+1