4-[4-[2-(azepan-1-yl)-2-oxidanylidene-ethyl]piperazin-4-ium-1-yl]-3-nitro-benzenesulfonamide

Systemtic Name: 4-[4-[2-(azepan-1-yl)-2-oxidanylidene-ethyl]piperazin-4-ium-1-yl]-3-nitro-benzenesulfonamide Openeye Name: 4-[4-[2-(azepan-1-yl)-2-oxo-ethyl]piperazin-4-ium-1-yl]-3-nitro-benzenesulfonamide CAS Name: 4-[4-[2-(1-azepanyl)-2-oxoethyl]-1-piperazin-4-iumyl]-3-nitrobenzenesulfonamide IUPAC Name: 4-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-4-ium-1-yl]-3-nitrobenzenesulfonamide Traditional Name: 4-[4-[2-(azepan-1-yl)-2-keto-ethyl]piperazin-4-ium-1-yl]-3-nitro-benzenesulfonamide Formula: C18H28N5O5S+ MolecularWeight: 426.51042

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)C(=O)C[NH+]2CCN(CC2)C3=C(C=C(C=C3)S(=O)(=O)N)[N+](=O)[O-]

Isomeric SMILES

C1CCCN(CC1)C(=O)C[NH+]2CCN(CC2)C3=C(C=C(C=C3)S(=O)(=O)N)[N+](=O)[O-]

InChI

InChI=1S/C18H27N5O5S/c19-29(27,28)15-5-6-16(17(13-15)23(25)26)21-11-9-20(10-12-21)14-18(24)22-7-3-1-2-4-8-22/h5-6,13H,1-4,7-12,14H2,(H2,19,27,28)/p+1