dibutyl-(phenylmethyl)-tetradecyl-azanium; 2-methylbenzenesulfonate

Systemtic Name: dibutyl-(phenylmethyl)-tetradecyl-azanium; 2-methylbenzenesulfonate Openeye Name: benzyl-dibutyl-tetradecyl-ammonium; 2-methylbenzenesulfonate CAS Name: dibutyl-(phenylmethyl)-tetradecylammonium; 2-methylbenzenesulfonate IUPAC Name: benzyl-dibutyl-tetradecylazanium; 2-methylbenzenesulfonate Traditional Name: benzyl-dibutyl-myristyl-ammonium; 2-methylbesylate Formula: C36H61NO3S MolecularWeight: 587.93944

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCC[N+](CCCC)(CCCC)CC1=CC=CC=C1.CC1=CC=CC=C1S(=O)(=O)[O-]

Isomeric SMILES

CCCCCCCCCCCCCC[N+](CCCC)(CCCC)CC1=CC=CC=C1.CC1=CC=CC=C1S(=O)(=O)[O-]

InChI

InChI=1S/C29H54N.C7H8O3S/c1-4-7-10-11-12-13-14-15-16-17-18-22-27-30(25-8-5-2,26-9-6-3)28-29-23-20-19-21-24-29;1-6-4-2-3-5-7(6)11(8,9)10/h19-21,23-24H,4-18,22,25-28H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1