4-[[4-[2-(1-ethyl-2,5-dimethyl-pyrrol-3-yl)-2-oxidanylidene-ethyl]piperazine-1,4-diium-1-yl]methyl]benzenecarbonitrile

Systemtic Name: 4-[[4-[2-(1-ethyl-2,5-dimethyl-pyrrol-3-yl)-2-oxidanylidene-ethyl]piperazine-1,4-diium-1-yl]methyl]benzenecarbonitrile Openeye Name: 4-[[4-[2-(1-ethyl-2,5-dimethyl-pyrrol-3-yl)-2-oxo-ethyl]piperazine-1,4-diium-1-yl]methyl]benzonitrile CAS Name: 4-[[4-[2-(1-ethyl-2,5-dimethyl-3-pyrrolyl)-2-oxoethyl]-1-piperazine-1,4-diiumyl]methyl]benzonitrile IUPAC Name: 4-[[4-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]piperazine-1,4-diium-1-yl]methyl]benzonitrile Traditional Name: 4-[[4-[2-(1-ethyl-2,5-dimethyl-pyrrol-3-yl)-2-keto-ethyl]piperazine-1,4-diium-1-yl]methyl]benzonitrile Formula: C22H30N4O+2 MolecularWeight: 366.4998

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCN1C(=CC(=C1C)C(=O)C[NH+]2CC[NH+](CC2)CC3=CC=C(C=C3)C#N)C

Isomeric SMILES

CCN1C(=CC(=C1C)C(=O)C[NH+]2CC[NH+](CC2)CC3=CC=C(C=C3)C#N)C

InChI

InChI=1S/C22H28N4O/c1-4-26-17(2)13-21(18(26)3)22(27)16-25-11-9-24(10-12-25)15-20-7-5-19(14-23)6-8-20/h5-8,13H,4,9-12,15-16H2,1-3H3/p+2