4-methylbenzenesulfonate; 4-octadecyl-1-phenyl-1,2,4-triazol-4-ium

Systemtic Name: 4-methylbenzenesulfonate; 4-octadecyl-1-phenyl-1,2,4-triazol-4-ium Openeye Name: 4-methylbenzenesulfonate; 4-octadecyl-1-phenyl-1,2,4-triazol-4-ium CAS Name: 4-methylbenzenesulfonate; 4-octadecyl-1-phenyl-1,2,4-triazol-4-ium IUPAC Name: 4-methylbenzenesulfonate; 4-octadecyl-1-phenyl-1,2,4-triazol-4-ium Traditional Name: 1-phenyl-4-stearyl-1,2,4-triazol-4-ium tosylate Formula: C33H51N3O3S MolecularWeight: 569.84134

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCC[N+]1=CN(N=C1)C2=CC=CC=C2.CC1=CC=C(C=C1)S(=O)(=O)[O-]

Isomeric SMILES

CCCCCCCCCCCCCCCCCC[N+]1=CN(N=C1)C2=CC=CC=C2.CC1=CC=C(C=C1)S(=O)(=O)[O-]

InChI

InChI=1S/C26H44N3.C7H8O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-28-24-27-29(25-28)26-21-18-17-19-22-26;1-6-2-4-7(5-3-6)11(8,9)10/h17-19,21-22,24-25H,2-16,20,23H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1