[3-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1-methyl-3-oxidanidyl-imidazolidin-3-ium-4-yl] 4-hexylbenzoate

Systemtic Name: [3-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1-methyl-3-oxidanidyl-imidazolidin-3-ium-4-yl] 4-hexylbenzoate Openeye Name: [3-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1-methyl-3-oxido-imidazolidin-3-ium-4-yl] 4-hexylbenzoate CAS Name: 4-hexylbenzoic acid [3-[5-(ethylthio)-1,3,4-thiadiazol-2-yl]-1-methyl-3-oxido-4-imidazolidin-3-iumyl] ester IUPAC Name: [3-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] 4-hexylbenzoate Traditional Name: 4-hexylbenzoic acid [3-[5-(ethylthio)-1,3,4-thiadiazol-2-yl]-1-methyl-3-oxido-imidazolidin-3-ium-4-yl] ester Formula: C21H30N4O3S2 MolecularWeight: 450.6179

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCC1=CC=C(C=C1)C(=O)OC2CN(C[N+]2(C3=NN=C(S3)SCC)[O-])C

Isomeric SMILES

CCCCCCC1=CC=C(C=C1)C(=O)OC2CN(C[N+]2(C3=NN=C(S3)SCC)[O-])C

InChI

InChI=1S/C21H30N4O3S2/c1-4-6-7-8-9-16-10-12-17(13-11-16)19(26)28-18-14-24(3)15-25(18,27)20-22-23-21(30-20)29-5-2/h10-13,18H,4-9,14-15H2,1-3H3