3-[3-(2-azanylethyl)-4,4-diethyl-2-oxidanylidene-3-thiophen-2-yl-pyridazin-2-ium-1-yl]benzenecarbonitrile

Systemtic Name: 3-[3-(2-azanylethyl)-4,4-diethyl-2-oxidanylidene-3-thiophen-2-yl-pyridazin-2-ium-1-yl]benzenecarbonitrile Openeye Name: 3-[3-(2-aminoethyl)-4,4-diethyl-2-oxo-3-(2-thienyl)pyridazin-2-ium-1-yl]benzonitrile CAS Name: 3-[3-(2-aminoethyl)-4,4-diethyl-2-oxo-3-thiophen-2-yl-1-pyridazin-2-iumyl]benzonitrile IUPAC Name: 3-[3-(2-aminoethyl)-4,4-diethyl-2-oxo-3-thiophen-2-ylpyridazin-2-ium-1-yl]benzonitrile Traditional Name: 3-[3-(2-aminoethyl)-4,4-diethyl-2-keto-3-(2-thienyl)pyridazin-2-ium-1-yl]benzonitrile Formula: C21H25N4OS+ MolecularWeight: 381.5144

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Descriptors Computed from Structure

Canonical SMILES:

CCC1(C=CN([N+](=O)C1(CCN)C2=CC=CS2)C3=CC=CC(=C3)C#N)CC

Isomeric SMILES

CCC1(C=CN([N+](=O)C1(CCN)C2=CC=CS2)C3=CC=CC(=C3)C#N)CC

InChI

InChI=1S/C21H25N4OS/c1-3-20(4-2)11-13-24(18-8-5-7-17(15-18)16-23)25(26)21(20,10-12-22)19-9-6-14-27-19/h5-9,11,13-15H,3-4,10,12,22H2,1-2H3/q+1