2-(4-nitrophenyl)-1-octadecyl-3H-benzimidazol-1-ium-5-sulfonic acid

Systemtic Name: 2-(4-nitrophenyl)-1-octadecyl-3H-benzimidazol-1-ium-5-sulfonic acid Openeye Name: 2-(4-nitrophenyl)-1-octadecyl-3H-benzimidazol-1-ium-5-sulfonic acid CAS Name: 2-(4-nitrophenyl)-1-octadecyl-3H-benzimidazol-1-ium-5-sulfonic acid IUPAC Name: 2-(4-nitrophenyl)-1-octadecyl-3H-benzimidazol-1-ium-5-sulfonic acid Traditional Name: 2-(4-nitrophenyl)-1-stearyl-3H-benzimidazol-1-ium-5-sulfonic acid Formula: C31H46N3O5S+ MolecularWeight: 572.77904

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCC[N+]1=C(NC2=C1C=CC(=C2)S(=O)(=O)O)C3=CC=C(C=C3)[N+](=O)[O-]

Isomeric SMILES

CCCCCCCCCCCCCCCCCC[N+]1=C(NC2=C1C=CC(=C2)S(=O)(=O)O)C3=CC=C(C=C3)[N+](=O)[O-]

InChI

InChI=1S/C31H45N3O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-33-30-23-22-28(40(37,38)39)25-29(30)32-31(33)26-18-20-27(21-19-26)34(35)36/h18-23,25H,2-17,24H2,1H3,(H,37,38,39)/p+1