[1-but-3-enyl-3-(5-methylsulfonyl-1,3-thiazol-2-yl)-3-oxidanidyl-imidazolidin-3-ium-4-yl] nonanoate

Systemtic Name: [1-but-3-enyl-3-(5-methylsulfonyl-1,3-thiazol-2-yl)-3-oxidanidyl-imidazolidin-3-ium-4-yl] nonanoate Openeye Name: [1-but-3-enyl-3-(5-methylsulfonylthiazol-2-yl)-3-oxido-imidazolidin-3-ium-4-yl] nonanoate CAS Name: nonanoic acid [1-but-3-enyl-3-(5-methylsulfonyl-2-thiazolyl)-3-oxido-4-imidazolidin-3-iumyl] ester IUPAC Name: [1-but-3-enyl-3-(5-methylsulfonyl-1,3-thiazol-2-yl)-3-oxidoimidazolidin-3-ium-4-yl] nonanoate Traditional Name: pelargonic acid [1-but-3-enyl-3-(5-mesylthiazol-2-yl)-3-oxido-imidazolidin-3-ium-4-yl] ester Formula: C20H33N3O5S2 MolecularWeight: 459.62312

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCC(=O)OC1CN(C[N+]1(C2=NC=C(S2)S(=O)(=O)C)[O-])CCC=C

Isomeric SMILES

CCCCCCCCC(=O)OC1CN(C[N+]1(C2=NC=C(S2)S(=O)(=O)C)[O-])CCC=C

InChI

InChI=1S/C20H33N3O5S2/c1-4-6-8-9-10-11-12-18(24)28-17-15-22(13-7-5-2)16-23(17,25)20-21-14-19(29-20)30(3,26)27/h5,14,17H,2,4,6-13,15-16H2,1,3H3