2,4-dimethylbenzenesulfonate; dimethyl-octadecyl-phenethyl-azanium

Systemtic Name: 2,4-dimethylbenzenesulfonate; dimethyl-octadecyl-phenethyl-azanium Openeye Name: 2,4-dimethylbenzenesulfonate; dimethyl-octadecyl-phenethyl-ammonium CAS Name: 2,4-dimethylbenzenesulfonate; dimethyl-octadecyl-phenethylammonium IUPAC Name: 2,4-dimethylbenzenesulfonate; dimethyl-octadecyl-phenethylazanium Traditional Name: 2,4-dimethylbesylate; dimethyl-phenethyl-stearyl-ammonium Formula: C36H61NO3S MolecularWeight: 587.93944

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCC[N+](C)(C)CCC1=CC=CC=C1.CC1=CC(=C(C=C1)S(=O)(=O)[O-])C

Isomeric SMILES

CCCCCCCCCCCCCCCCCC[N+](C)(C)CCC1=CC=CC=C1.CC1=CC(=C(C=C1)S(=O)(=O)[O-])C

InChI

InChI=1S/C28H52N.C8H10O3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-26-29(2,3)27-25-28-23-20-19-21-24-28;1-6-3-4-8(7(2)5-6)12(9,10)11/h19-21,23-24H,4-18,22,25-27H2,1-3H3;3-5H,1-2H3,(H,9,10,11)/q+1;/p-1