[3-(5-hexylsulfonyl-1,3-thiazol-2-yl)-3-oxidanidyl-1-pentyl-imidazolidin-3-ium-4-yl] 4-hexylpyridine-2-carboxylate

Systemtic Name: [3-(5-hexylsulfonyl-1,3-thiazol-2-yl)-3-oxidanidyl-1-pentyl-imidazolidin-3-ium-4-yl] 4-hexylpyridine-2-carboxylate Openeye Name: [3-(5-hexylsulfonylthiazol-2-yl)-3-oxido-1-pentyl-imidazolidin-3-ium-4-yl] 4-hexylpyridine-2-carboxylate CAS Name: 4-hexyl-2-pyridinecarboxylic acid [3-(5-hexylsulfonyl-2-thiazolyl)-3-oxido-1-pentyl-4-imidazolidin-3-iumyl] ester IUPAC Name: [3-(5-hexylsulfonyl-1,3-thiazol-2-yl)-3-oxido-1-pentylimidazolidin-3-ium-4-yl] 4-hexylpyridine-2-carboxylate Traditional Name: 4-hexylpicolinic acid [1-amyl-3-(5-hexylsulfonylthiazol-2-yl)-3-oxido-imidazolidin-3-ium-4-yl] ester Formula: C29H46N4O5S2 MolecularWeight: 594.82934

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCC1=CC(=NC=C1)C(=O)OC2CN(C[N+]2(C3=NC=C(S3)S(=O)(=O)CCCCCC)[O-])CCCCC

Isomeric SMILES

CCCCCCC1=CC(=NC=C1)C(=O)OC2CN(C[N+]2(C3=NC=C(S3)S(=O)(=O)CCCCCC)[O-])CCCCC

InChI

InChI=1S/C29H46N4O5S2/c1-4-7-10-12-15-24-16-17-30-25(20-24)28(34)38-26-22-32(18-13-9-6-3)23-33(26,35)29-31-21-27(39-29)40(36,37)19-14-11-8-5-2/h16-17,20-21,26H,4-15,18-19,22-23H2,1-3H3