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

Systemtic Name: 4-[4-[2-(azepan-1-yl)-2-oxidanylidene-ethyl]piperazin-4-ium-1-yl]-3-nitro-benzamide Openeye Name: 4-[4-[2-(azepan-1-yl)-2-oxo-ethyl]piperazin-4-ium-1-yl]-3-nitro-benzamide CAS Name: 4-[4-[2-(1-azepanyl)-2-oxoethyl]-1-piperazin-4-iumyl]-3-nitrobenzamide IUPAC Name: 4-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-4-ium-1-yl]-3-nitrobenzamide Traditional Name: 4-[4-[2-(azepan-1-yl)-2-keto-ethyl]piperazin-4-ium-1-yl]-3-nitro-benzamide Formula: C19H28N5O4+ MolecularWeight: 390.45672

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C19H27N5O4/c20-19(26)15-5-6-16(17(13-15)24(27)28)22-11-9-21(10-12-22)14-18(25)23-7-3-1-2-4-8-23/h5-6,13H,1-4,7-12,14H2,(H2,20,26)/p+1