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

Systemtic Name: 3-[[4-[(6-chloranyl-1,3-dimethyl-benzimidazol-3-ium-4-yl)diazenyl]phenyl]-ethyl-amino]propanenitrile; methyl sulfate Openeye Name: 3-[4-(6-chloro-1,3-dimethyl-benzimidazol-3-ium-4-yl)azo-N-ethyl-anilino]propanenitrile; methyl sulfate CAS Name: 3-[4-[(6-chloro-1,3-dimethyl-4-benzimidazol-3-iumyl)azo]-N-ethylanilino]propanenitrile; methyl sulfate IUPAC Name: 3-[4-[(6-chloro-1,3-dimethylbenzimidazol-3-ium-4-yl)diazenyl]-N-ethylanilino]propanenitrile; methyl sulfate Traditional Name: 3-[4-(6-chloro-1,3-dimethyl-benzimidazol-3-ium-4-yl)azo-N-ethyl-anilino]propionitrile; methyl sulfate Formula: C21H25ClN6O4S MolecularWeight: 492.979

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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.COS(=O)(=O)[O-]

Isomeric SMILES

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

InChI

InChI=1S/C20H22ClN6.CH4O4S/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;1-5-6(2,3)4/h6-9,12-14H,4-5,11H2,1-3H3;1H3,(H,2,3,4)/q+1;/p-1