2-[cyclohept-3-en-1-yl(phenyl)methyl]-1-ethyl-1-methyl-piperazin-1-ium; 4-methylbenzenesulfonate

Systemtic Name: 2-[cyclohept-3-en-1-yl(phenyl)methyl]-1-ethyl-1-methyl-piperazin-1-ium; 4-methylbenzenesulfonate Openeye Name: 2-[cyclohept-3-en-1-yl(phenyl)methyl]-1-ethyl-1-methyl-piperazin-1-ium; 4-methylbenzenesulfonate CAS Name: 2-[1-cyclohept-3-enyl(phenyl)methyl]-1-ethyl-1-methylpiperazin-1-ium; 4-methylbenzenesulfonate IUPAC Name: 2-[cyclohept-3-en-1-yl(phenyl)methyl]-1-ethyl-1-methylpiperazin-1-ium; 4-methylbenzenesulfonate Traditional Name: 2-[cyclohept-3-en-1-yl(phenyl)methyl]-1-ethyl-1-methyl-piperazin-1-ium tosylate Formula: C28H40N2O3S MolecularWeight: 484.6938

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC[N+]1(CCNCC1C(C2CCCC=CC2)C3=CC=CC=C3)C.CC1=CC=C(C=C1)S(=O)(=O)[O-]

Isomeric SMILES

CC[N+]1(CCNCC1C(C2CCCC=CC2)C3=CC=CC=C3)C.CC1=CC=C(C=C1)S(=O)(=O)[O-]

InChI

InChI=1S/C21H33N2.C7H8O3S/c1-3-23(2)16-15-22-17-20(23)21(19-13-9-6-10-14-19)18-11-7-4-5-8-12-18;1-6-2-4-7(5-3-6)11(8,9)10/h4,6-7,9-10,13-14,18,20-22H,3,5,8,11-12,15-17H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1