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

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

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H31ClN2.C7H8O3S/c1-3-4-5-6-7-16-24-17-15-23-21(24)18(2)9-8-10-19-11-13-20(22)14-12-19;1-6-2-4-7(5-3-6)11(8,9)10/h11-15,17-18H,3-10,16H2,1-2H3;2-5H,1H3,(H,8,9,10)