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

Systemtic Name: [3-methyl-1-oxidanidyl-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-1-ium-2-yl] 4-butylbenzoate Openeye Name: [3-methyl-1-oxido-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-1-ium-2-yl] 4-butylbenzoate CAS Name: 4-butylbenzoic acid [3-methyl-1-oxido-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-2-imidazolidin-1-iumyl] ester IUPAC Name: [3-methyl-1-oxido-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-1-ium-2-yl] 4-butylbenzoate Traditional Name: 4-butylbenzoic acid [3-methyl-1-oxido-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-1-ium-2-yl] ester Formula: C18H21F3N4O3S MolecularWeight: 430.44455

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=CC=C(C=C1)C(=O)OC2N(CC[N+]2(C3=NN=C(S3)C(F)(F)F)[O-])C

Isomeric SMILES

CCCCC1=CC=C(C=C1)C(=O)OC2N(CC[N+]2(C3=NN=C(S3)C(F)(F)F)[O-])C

InChI

InChI=1S/C18H21F3N4O3S/c1-3-4-5-12-6-8-13(9-7-12)14(26)28-17-24(2)10-11-25(17,27)16-23-22-15(29-16)18(19,20)21/h6-9,17H,3-5,10-11H2,1-2H3