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

Systemtic Name: [3-(5-bromanyl-1,3-thiazol-2-yl)-3-oxidanidyl-1-pent-4-ynyl-imidazolidin-3-ium-4-yl] 2-(3-butoxyphenoxy)ethanoate Openeye Name: [3-(5-bromothiazol-2-yl)-3-oxido-1-pent-4-ynyl-imidazolidin-3-ium-4-yl] 2-(3-butoxyphenoxy)acetate CAS Name: 2-(3-butoxyphenoxy)acetic 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] 2-(3-butoxyphenoxy)acetate Traditional Name: 2-(3-butoxyphenoxy)acetic acid [3-(5-bromothiazol-2-yl)-3-oxido-1-pent-4-ynyl-imidazolidin-3-ium-4-yl] ester Formula: C23H28BrN3O5S MolecularWeight: 538.45452

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOC1=CC=CC(=C1)OCC(=O)OC2CN(C[N+]2(C3=NC=C(S3)Br)[O-])CCCC#C

Isomeric SMILES

CCCCOC1=CC=CC(=C1)OCC(=O)OC2CN(C[N+]2(C3=NC=C(S3)Br)[O-])CCCC#C

InChI

InChI=1S/C23H28BrN3O5S/c1-3-5-7-11-26-15-21(27(29,17-26)23-25-14-20(24)33-23)32-22(28)16-31-19-10-8-9-18(13-19)30-12-6-4-2/h1,8-10,13-14,21H,4-7,11-12,15-17H2,2H3