2-[[4-[ethyl(2-pyridin-1-ium-1-ylethyl)amino]phenyl]diazenyl]-5-nitro-benzenecarbonitrile; hydrogen sulfate

Systemtic Name: 2-[[4-[ethyl(2-pyridin-1-ium-1-ylethyl)amino]phenyl]diazenyl]-5-nitro-benzenecarbonitrile; hydrogen sulfate Openeye Name: 2-[4-[ethyl(2-pyridin-1-ium-1-ylethyl)amino]phenyl]azo-5-nitro-benzonitrile; hydrogen sulfate CAS Name: 2-[4-[ethyl-[2-(1-pyridin-1-iumyl)ethyl]amino]phenyl]azo-5-nitrobenzonitrile; hydrogen sulfate IUPAC Name: 2-[[4-[ethyl(2-pyridin-1-ium-1-ylethyl)amino]phenyl]diazenyl]-5-nitrobenzonitrile; hydrogen sulfate Traditional Name: 2-[4-[ethyl(2-pyridin-1-ium-1-ylethyl)amino]phenyl]azo-5-nitro-benzonitrile bisulfate Formula: C22H22N6O6S MolecularWeight: 498.51168

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Descriptors Computed from Structure

Canonical SMILES:

CCN(CC[N+]1=CC=CC=C1)C2=CC=C(C=C2)N=NC3=C(C=C(C=C3)[N+](=O)[O-])C#N.OS(=O)(=O)[O-]

Isomeric SMILES

CCN(CC[N+]1=CC=CC=C1)C2=CC=C(C=C2)N=NC3=C(C=C(C=C3)[N+](=O)[O-])C#N.OS(=O)(=O)[O-]

InChI

InChI=1S/C22H21N6O2.H2O4S/c1-2-27(15-14-26-12-4-3-5-13-26)20-8-6-19(7-9-20)24-25-22-11-10-21(28(29)30)16-18(22)17-23;1-5(2,3)4/h3-13,16H,2,14-15H2,1H3;(H2,1,2,3,4)/q+1;/p-1