4-cyanobenzenesulfinate; 1-hexadecylpyridin-1-ium

Systemtic Name: 4-cyanobenzenesulfinate; 1-hexadecylpyridin-1-ium Openeye Name: 4-cyanobenzenesulfinate; 1-hexadecylpyridin-1-ium CAS Name: 4-cyanobenzenesulfinate; 1-hexadecylpyridin-1-ium IUPAC Name: 4-cyanobenzenesulfinate; 1-hexadecylpyridin-1-ium Traditional Name: 1-cetylpyridin-1-ium; 4-cyanobenzenesulfinate Formula: C28H42N2O2S MolecularWeight: 470.71028

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCC[N+]1=CC=CC=C1.C1=CC(=CC=C1C#N)S(=O)[O-]

Isomeric SMILES

CCCCCCCCCCCCCCCC[N+]1=CC=CC=C1.C1=CC(=CC=C1C#N)S(=O)[O-]

InChI

InChI=1S/C21H38N.C7H5NO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;8-5-6-1-3-7(4-2-6)11(9)10/h15,17-18,20-21H,2-14,16,19H2,1H3;1-4H,(H,9,10)/q+1;/p-1