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

Systemtic Name: 1-[(E)-4-(4-chlorophenyl)but-2-enyl]-3-heptyl-imidazol-1-ium; 4-methylbenzenesulfonate Openeye Name: 1-[(E)-4-(4-chlorophenyl)but-2-enyl]-3-heptyl-imidazol-1-ium; 4-methylbenzenesulfonate CAS Name: 1-[(E)-4-(4-chlorophenyl)but-2-enyl]-3-heptylimidazol-1-ium; 4-methylbenzenesulfonate IUPAC Name: 1-[(E)-4-(4-chlorophenyl)but-2-enyl]-3-heptylimidazol-1-ium; 4-methylbenzenesulfonate Traditional Name: 1-[(E)-4-(4-chlorophenyl)but-2-enyl]-3-heptyl-imidazol-1-ium tosylate Formula: C27H35ClN2O3S MolecularWeight: 503.0964

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCN1C=C[N+](=C1)CC=CCC2=CC=C(C=C2)Cl.CC1=CC=C(C=C1)S(=O)(=O)[O-]

Isomeric SMILES

CCCCCCCN1C=C[N+](=C1)C/C=C/CC2=CC=C(C=C2)Cl.CC1=CC=C(C=C1)S(=O)(=O)[O-]

InChI

InChI=1S/C20H28ClN2.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/h6,8,10-13,16-18H,2-5,7,9,14-15H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1/b8-6+;