1-[4-(4-chlorophenyl)but-3-ynyl]-3-heptyl-imidazol-3-ium; 4-methylbenzenesulfonate

Systemtic Name: 1-[4-(4-chlorophenyl)but-3-ynyl]-3-heptyl-imidazol-3-ium; 4-methylbenzenesulfonate Openeye Name: 1-[4-(4-chlorophenyl)but-3-ynyl]-3-heptyl-imidazol-3-ium; 4-methylbenzenesulfonate CAS Name: 1-[4-(4-chlorophenyl)but-3-ynyl]-3-heptylimidazol-3-ium; 4-methylbenzenesulfonate IUPAC Name: 1-[4-(4-chlorophenyl)but-3-ynyl]-3-heptylimidazol-3-ium; 4-methylbenzenesulfonate Traditional Name: 1-[4-(4-chlorophenyl)but-3-ynyl]-3-heptyl-imidazol-3-ium tosylate Formula: C27H33ClN2O3S MolecularWeight: 501.08052

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCC[N+]1=CN(C=C1)CCC#CC2=CC=C(C=C2)Cl.CC1=CC=C(C=C1)S(=O)(=O)[O-]

Isomeric SMILES

CCCCCCC[N+]1=CN(C=C1)CCC#CC2=CC=C(C=C2)Cl.CC1=CC=C(C=C1)S(=O)(=O)[O-]

InChI

InChI=1S/C20H26ClN2.C7H8O3S/c1-2-3-4-5-7-14-22-16-17-23(18-22)15-8-6-9-19-10-12-20(21)13-11-19;1-6-2-4-7(5-3-6)11(8,9)10/h10-13,16-18H,2-5,7-8,14-15H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1