3-[[4-[(6-chloranyl-1,3-dimethyl-benzimidazol-3-ium-4-yl)diazenyl]phenyl]-ethyl-amino]propanenitrile ethanoate

Systemtic Name: 3-[[4-[(6-chloranyl-1,3-dimethyl-benzimidazol-3-ium-4-yl)diazenyl]phenyl]-ethyl-amino]propanenitrile ethanoate Openeye Name: 3-[4-(6-chloro-1,3-dimethyl-benzimidazol-3-ium-4-yl)azo-N-ethyl-anilino]propanenitrile acetate CAS Name: 3-[4-[(6-chloro-1,3-dimethyl-4-benzimidazol-3-iumyl)azo]-N-ethylanilino]propanenitrile acetate IUPAC Name: 3-[4-[(6-chloro-1,3-dimethylbenzimidazol-3-ium-4-yl)diazenyl]-N-ethylanilino]propanenitrile acetate Traditional Name: 3-[4-(6-chloro-1,3-dimethyl-benzimidazol-3-ium-4-yl)azo-N-ethyl-anilino]propionitrile acetate Formula: C22H25ClN6O2 MolecularWeight: 440.9259

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Descriptors Computed from Structure

Canonical SMILES:

CCN(CCC#N)C1=CC=C(C=C1)N=NC2=CC(=CC3=C2[N+](=CN3C)C)Cl.CC(=O)[O-]

Isomeric SMILES

CCN(CCC#N)C1=CC=C(C=C1)N=NC2=CC(=CC3=C2[N+](=CN3C)C)Cl.CC(=O)[O-]

InChI

InChI=1S/C20H22ClN6.C2H4O2/c1-4-27(11-5-10-22)17-8-6-16(7-9-17)23-24-18-12-15(21)13-19-20(18)26(3)14-25(19)2;1-2(3)4/h6-9,12-14H,4-5,11H2,1-3H3;1H3,(H,3,4)/q+1;/p-1