[3-(5-hexylsulfinyl-1,3,4-thiadiazol-2-yl)-1-methyl-3-oxidanidyl-imidazolidin-3-ium-4-yl] 4-(chloromethyl)benzoate

Systemtic Name: [3-(5-hexylsulfinyl-1,3,4-thiadiazol-2-yl)-1-methyl-3-oxidanidyl-imidazolidin-3-ium-4-yl] 4-(chloromethyl)benzoate Openeye Name: [3-(5-hexylsulfinyl-1,3,4-thiadiazol-2-yl)-1-methyl-3-oxido-imidazolidin-3-ium-4-yl] 4-(chloromethyl)benzoate CAS Name: 4-(chloromethyl)benzoic acid [3-(5-hexylsulfinyl-1,3,4-thiadiazol-2-yl)-1-methyl-3-oxido-4-imidazolidin-3-iumyl] ester IUPAC Name: [3-(5-hexylsulfinyl-1,3,4-thiadiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] 4-(chloromethyl)benzoate Traditional Name: 4-(chloromethyl)benzoic acid [3-(5-hexylsulfinyl-1,3,4-thiadiazol-2-yl)-1-methyl-3-oxido-imidazolidin-3-ium-4-yl] ester Formula: C20H27ClN4O4S2 MolecularWeight: 487.03578

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCS(=O)C1=NN=C(S1)[N+]2(CN(CC2OC(=O)C3=CC=C(C=C3)CCl)C)[O-]

Isomeric SMILES

CCCCCCS(=O)C1=NN=C(S1)[N+]2(CN(CC2OC(=O)C3=CC=C(C=C3)CCl)C)[O-]

InChI

InChI=1S/C20H27ClN4O4S2/c1-3-4-5-6-11-31(28)20-23-22-19(30-20)25(27)14-24(2)13-17(25)29-18(26)16-9-7-15(12-21)8-10-16/h7-10,17H,3-6,11-14H2,1-2H3