1-[5-(4-chlorophenyl)pentan-2-yl]-3-heptyl-imidazol-3-ium; 4-methylbenzenesulfonate

Systemtic Name: 1-[5-(4-chlorophenyl)pentan-2-yl]-3-heptyl-imidazol-3-ium; 4-methylbenzenesulfonate Openeye Name: 1-[4-(4-chlorophenyl)-1-methyl-butyl]-3-heptyl-imidazol-3-ium; 4-methylbenzenesulfonate CAS Name: 1-[5-(4-chlorophenyl)pentan-2-yl]-3-heptylimidazol-3-ium; 4-methylbenzenesulfonate IUPAC Name: 1-[5-(4-chlorophenyl)pentan-2-yl]-3-heptylimidazol-3-ium; 4-methylbenzenesulfonate Traditional Name: 1-[4-(4-chlorophenyl)-1-methyl-butyl]-3-heptyl-imidazol-3-ium tosylate Formula: C28H39ClN2O3S MolecularWeight: 519.13886

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCC[N+]1=CN(C=C1)C(C)CCCC2=CC=C(C=C2)Cl.CC1=CC=C(C=C1)S(=O)(=O)[O-]

Isomeric SMILES

CCCCCCC[N+]1=CN(C=C1)C(C)CCCC2=CC=C(C=C2)Cl.CC1=CC=C(C=C1)S(=O)(=O)[O-]

InChI

InChI=1S/C21H32ClN2.C7H8O3S/c1-3-4-5-6-7-15-23-16-17-24(18-23)19(2)9-8-10-20-11-13-21(22)14-12-20;1-6-2-4-7(5-3-6)11(8,9)10/h11-14,16-19H,3-10,15H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1