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

Systemtic Name: [1-methyl-3-oxidanidyl-3-(5-pentylsulfanyl-1,3,4-thiadiazol-2-yl)imidazolidin-3-ium-4-yl] 4-butoxybenzoate Openeye Name: [1-methyl-3-oxido-3-(5-pentylsulfanyl-1,3,4-thiadiazol-2-yl)imidazolidin-3-ium-4-yl] 4-butoxybenzoate CAS Name: 4-butoxybenzoic acid [1-methyl-3-oxido-3-[5-(pentylthio)-1,3,4-thiadiazol-2-yl]-4-imidazolidin-3-iumyl] ester IUPAC Name: [1-methyl-3-oxido-3-(5-pentylsulfanyl-1,3,4-thiadiazol-2-yl)imidazolidin-3-ium-4-yl] 4-butoxybenzoate Traditional Name: 4-butoxybenzoic acid [3-[5-(amylthio)-1,3,4-thiadiazol-2-yl]-1-methyl-3-oxido-imidazolidin-3-ium-4-yl] ester Formula: C22H32N4O4S2 MolecularWeight: 480.64388

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCSC1=NN=C(S1)[N+]2(CN(CC2OC(=O)C3=CC=C(C=C3)OCCCC)C)[O-]

Isomeric SMILES

CCCCCSC1=NN=C(S1)[N+]2(CN(CC2OC(=O)C3=CC=C(C=C3)OCCCC)C)[O-]

InChI

InChI=1S/C22H32N4O4S2/c1-4-6-8-14-31-22-24-23-21(32-22)26(28)16-25(3)15-19(26)30-20(27)17-9-11-18(12-10-17)29-13-7-5-2/h9-12,19H,4-8,13-16H2,1-3H3