2-[4-(4-chlorophenyl)but-3-ynyl]-3-heptyl-1H-imidazol-3-ium; 4-methylbenzenesulfonate

Systemtic Name: 2-[4-(4-chlorophenyl)but-3-ynyl]-3-heptyl-1H-imidazol-3-ium; 4-methylbenzenesulfonate Openeye Name: 2-[4-(4-chlorophenyl)but-3-ynyl]-3-heptyl-1H-imidazol-3-ium; 4-methylbenzenesulfonate CAS Name: 2-[4-(4-chlorophenyl)but-3-ynyl]-3-heptyl-1H-imidazol-3-ium; 4-methylbenzenesulfonate IUPAC Name: 2-[4-(4-chlorophenyl)but-3-ynyl]-3-heptyl-1H-imidazol-3-ium; 4-methylbenzenesulfonate Traditional Name: 2-[4-(4-chlorophenyl)but-3-ynyl]-3-heptyl-1H-imidazol-3-ium tosylate Formula: C27H33ClN2O3S MolecularWeight: 501.08052

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H25ClN2.C7H8O3S/c1-2-3-4-5-8-16-23-17-15-22-20(23)10-7-6-9-18-11-13-19(21)14-12-18;1-6-2-4-7(5-3-6)11(8,9)10/h11-15,17H,2-5,7-8,10,16H2,1H3;2-5H,1H3,(H,8,9,10)