2-dodecylisoquinolin-2-ium; 4-methylbenzenesulfonate

Systemtic Name: 2-dodecylisoquinolin-2-ium; 4-methylbenzenesulfonate Openeye Name: 2-dodecylisoquinolin-2-ium; 4-methylbenzenesulfonate CAS Name: 2-dodecylisoquinolin-2-ium; 4-methylbenzenesulfonate IUPAC Name: 2-dodecylisoquinolin-2-ium; 4-methylbenzenesulfonate Traditional Name: 2-laurylisoquinolin-2-ium tosylate Formula: C28H39NO3S MolecularWeight: 469.67916

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCC[N+]1=CC2=CC=CC=C2C=C1.CC1=CC=C(C=C1)S(=O)(=O)[O-]

Isomeric SMILES

CCCCCCCCCCCC[N+]1=CC2=CC=CC=C2C=C1.CC1=CC=C(C=C1)S(=O)(=O)[O-]

InChI

InChI=1S/C21H32N.C7H8O3S/c1-2-3-4-5-6-7-8-9-10-13-17-22-18-16-20-14-11-12-15-21(20)19-22;1-6-2-4-7(5-3-6)11(8,9)10/h11-12,14-16,18-19H,2-10,13,17H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1