1-[3-nitro-4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)phenyl]sulfonylazepane

Systemtic Name: 1-[3-nitro-4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)phenyl]sulfonylazepane Openeye Name: 1-[3-nitro-4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)phenyl]sulfonylazepane CAS Name: 1-[3-nitro-4-[4-(2-pyridin-1-iumyl)-1-piperazinyl]phenyl]sulfonylazepane IUPAC Name: 1-[3-nitro-4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)phenyl]sulfonylazepane Traditional Name: 1-[3-nitro-4-(4-pyridin-1-ium-2-ylpiperazino)phenyl]sulfonylazepane Formula: C21H28N5O4S+ MolecularWeight: 446.54312

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)S(=O)(=O)C2=CC(=C(C=C2)N3CCN(CC3)C4=CC=CC=[NH+]4)[N+](=O)[O-]

Isomeric SMILES

C1CCCN(CC1)S(=O)(=O)C2=CC(=C(C=C2)N3CCN(CC3)C4=CC=CC=[NH+]4)[N+](=O)[O-]

InChI

InChI=1S/C21H27N5O4S/c27-26(28)20-17-18(31(29,30)25-11-5-1-2-6-12-25)8-9-19(20)23-13-15-24(16-14-23)21-7-3-4-10-22-21/h3-4,7-10,17H,1-2,5-6,11-16H2/p+1