4-methylbenzenesulfonate; 1-methyl-4-octyl-pyridin-1-ium

Systemtic Name: 4-methylbenzenesulfonate; 1-methyl-4-octyl-pyridin-1-ium Openeye Name: 4-methylbenzenesulfonate; 1-methyl-4-octyl-pyridin-1-ium CAS Name: 4-methylbenzenesulfonate; 1-methyl-4-octylpyridin-1-ium IUPAC Name: 4-methylbenzenesulfonate; 1-methyl-4-octylpyridin-1-ium Traditional Name: 1-methyl-4-octyl-pyridin-1-ium tosylate Formula: C21H31NO3S MolecularWeight: 377.54074

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCC1=CC=[N+](C=C1)C.CC1=CC=C(C=C1)S(=O)(=O)[O-]

Isomeric SMILES

CCCCCCCCC1=CC=[N+](C=C1)C.CC1=CC=C(C=C1)S(=O)(=O)[O-]

InChI

InChI=1S/C14H24N.C7H8O3S/c1-3-4-5-6-7-8-9-14-10-12-15(2)13-11-14;1-6-2-4-7(5-3-6)11(8,9)10/h10-13H,3-9H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1