3-[1,3-bis(oxidanylidene)isoindol-2-yl]propyl-hexadecyl-dimethyl-azanium; 4-methylbenzenesulfonate

Systemtic Name: 3-[1,3-bis(oxidanylidene)isoindol-2-yl]propyl-hexadecyl-dimethyl-azanium; 4-methylbenzenesulfonate Openeye Name: 3-(1,3-dioxoisoindolin-2-yl)propyl-hexadecyl-dimethyl-ammonium; 4-methylbenzenesulfonate CAS Name: 3-(1,3-dioxo-2-isoindolyl)propyl-hexadecyl-dimethylammonium; 4-methylbenzenesulfonate IUPAC Name: 3-(1,3-dioxoisoindol-2-yl)propyl-hexadecyl-dimethylazanium; 4-methylbenzenesulfonate Traditional Name: cetyl-dimethyl-(3-phthalimidopropyl)ammonium tosylate Formula: C36H56N2O5S MolecularWeight: 628.90524

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCC[N+](C)(C)CCCN1C(=O)C2=CC=CC=C2C1=O.CC1=CC=C(C=C1)S(=O)(=O)[O-]

Isomeric SMILES

CCCCCCCCCCCCCCCC[N+](C)(C)CCCN1C(=O)C2=CC=CC=C2C1=O.CC1=CC=C(C=C1)S(=O)(=O)[O-]

InChI

InChI=1S/C29H49N2O2.C7H8O3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-24-31(2,3)25-20-23-30-28(32)26-21-17-18-22-27(26)29(30)33;1-6-2-4-7(5-3-6)11(8,9)10/h17-18,21-22H,4-16,19-20,23-25H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1