1-(2-nitro-4-piperidin-1-ylsulfonyl-phenyl)-4-(pyridin-3-ylmethyl)piperazin-4-ium

Systemtic Name: 1-(2-nitro-4-piperidin-1-ylsulfonyl-phenyl)-4-(pyridin-3-ylmethyl)piperazin-4-ium Openeye Name: 1-[2-nitro-4-(1-piperidylsulfonyl)phenyl]-4-(3-pyridylmethyl)piperazin-4-ium CAS Name: 1-[2-nitro-4-(1-piperidinylsulfonyl)phenyl]-4-(3-pyridinylmethyl)piperazin-4-ium IUPAC Name: 1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-4-(pyridin-3-ylmethyl)piperazin-4-ium Traditional Name: 1-(2-nitro-4-piperidinosulfonyl-phenyl)-4-(3-pyridylmethyl)piperazin-4-ium Formula: C21H28N5O4S+ MolecularWeight: 446.54312

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Descriptors Computed from Structure

Canonical SMILES:

C1CCN(CC1)S(=O)(=O)C2=CC(=C(C=C2)N3CC[NH+](CC3)CC4=CN=CC=C4)[N+](=O)[O-]

Isomeric SMILES

C1CCN(CC1)S(=O)(=O)C2=CC(=C(C=C2)N3CC[NH+](CC3)CC4=CN=CC=C4)[N+](=O)[O-]

InChI

InChI=1S/C21H27N5O4S/c27-26(28)21-15-19(31(29,30)25-9-2-1-3-10-25)6-7-20(21)24-13-11-23(12-14-24)17-18-5-4-8-22-16-18/h4-8,15-16H,1-3,9-14,17H2/p+1