[3-(5-bromanyl-1,3-thiazol-2-yl)-3-oxidanidyl-1-pent-4-ynyl-imidazolidin-3-ium-4-yl] 4-hexylthiophene-3-carboxylate

Systemtic Name: [3-(5-bromanyl-1,3-thiazol-2-yl)-3-oxidanidyl-1-pent-4-ynyl-imidazolidin-3-ium-4-yl] 4-hexylthiophene-3-carboxylate Openeye Name: [3-(5-bromothiazol-2-yl)-3-oxido-1-pent-4-ynyl-imidazolidin-3-ium-4-yl] 4-hexylthiophene-3-carboxylate CAS Name: 4-hexyl-3-thiophenecarboxylic acid [3-(5-bromo-2-thiazolyl)-3-oxido-1-pent-4-ynyl-4-imidazolidin-3-iumyl] ester IUPAC Name: [3-(5-bromo-1,3-thiazol-2-yl)-3-oxido-1-pent-4-ynylimidazolidin-3-ium-4-yl] 4-hexylthiophene-3-carboxylate Traditional Name: 4-hexylthiophene-3-carboxylic acid [3-(5-bromothiazol-2-yl)-3-oxido-1-pent-4-ynyl-imidazolidin-3-ium-4-yl] ester Formula: C22H28BrN3O3S2 MolecularWeight: 526.51002

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCC1=CSC=C1C(=O)OC2CN(C[N+]2(C3=NC=C(S3)Br)[O-])CCCC#C

Isomeric SMILES

CCCCCCC1=CSC=C1C(=O)OC2CN(C[N+]2(C3=NC=C(S3)Br)[O-])CCCC#C

InChI

InChI=1S/C22H28BrN3O3S2/c1-3-5-7-8-10-17-14-30-15-18(17)21(27)29-20-13-25(11-9-6-4-2)16-26(20,28)22-24-12-19(23)31-22/h2,12,14-15,20H,3,5-11,13,16H2,1H3