2-[4-[2-(azepan-1-yl)-2-oxidanylidene-ethyl]piperazin-4-ium-1-yl]-5-nitro-benzenecarbonitrile

Systemtic Name: 2-[4-[2-(azepan-1-yl)-2-oxidanylidene-ethyl]piperazin-4-ium-1-yl]-5-nitro-benzenecarbonitrile Openeye Name: 2-[4-[2-(azepan-1-yl)-2-oxo-ethyl]piperazin-4-ium-1-yl]-5-nitro-benzonitrile CAS Name: 2-[4-[2-(1-azepanyl)-2-oxoethyl]-1-piperazin-4-iumyl]-5-nitrobenzonitrile IUPAC Name: 2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-4-ium-1-yl]-5-nitrobenzonitrile Traditional Name: 2-[4-[2-(azepan-1-yl)-2-keto-ethyl]piperazin-4-ium-1-yl]-5-nitro-benzonitrile Formula: C19H26N5O3+ MolecularWeight: 372.44144

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C19H25N5O3/c20-14-16-13-17(24(26)27)5-6-18(16)22-11-9-21(10-12-22)15-19(25)23-7-3-1-2-4-8-23/h5-6,13H,1-4,7-12,15H2/p+1