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

Systemtic Name: [3-(5-hexylsulfanyl-1,3,4-thiadiazol-2-yl)-1-methyl-3-oxidanidyl-imidazolidin-3-ium-4-yl] 4-hexoxybenzoate Openeye Name: [3-(5-hexylsulfanyl-1,3,4-thiadiazol-2-yl)-1-methyl-3-oxido-imidazolidin-3-ium-4-yl] 4-hexoxybenzoate CAS Name: 4-hexoxybenzoic acid [3-[5-(hexylthio)-1,3,4-thiadiazol-2-yl]-1-methyl-3-oxido-4-imidazolidin-3-iumyl] ester IUPAC Name: [3-(5-hexylsulfanyl-1,3,4-thiadiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] 4-hexoxybenzoate Traditional Name: 4-hexoxybenzoic acid [3-[5-(hexylthio)-1,3,4-thiadiazol-2-yl]-1-methyl-3-oxido-imidazolidin-3-ium-4-yl] ester Formula: C25H38N4O4S2 MolecularWeight: 522.72362

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCOC1=CC=C(C=C1)C(=O)OC2CN(C[N+]2(C3=NN=C(S3)SCCCCCC)[O-])C

Isomeric SMILES

CCCCCCOC1=CC=C(C=C1)C(=O)OC2CN(C[N+]2(C3=NN=C(S3)SCCCCCC)[O-])C

InChI

InChI=1S/C25H38N4O4S2/c1-4-6-8-10-16-32-21-14-12-20(13-15-21)23(30)33-22-18-28(3)19-29(22,31)24-26-27-25(35-24)34-17-11-9-7-5-2/h12-15,22H,4-11,16-19H2,1-3H3