[3-(6-ethyl-1,3-benzothiazol-2-yl)-3-oxidanidyl-1-pentyl-imidazolidin-3-ium-4-yl] 4-ethylpyridine-2-carboxylate

Systemtic Name: [3-(6-ethyl-1,3-benzothiazol-2-yl)-3-oxidanidyl-1-pentyl-imidazolidin-3-ium-4-yl] 4-ethylpyridine-2-carboxylate Openeye Name: [3-(6-ethyl-1,3-benzothiazol-2-yl)-3-oxido-1-pentyl-imidazolidin-3-ium-4-yl] 4-ethylpyridine-2-carboxylate CAS Name: 4-ethyl-2-pyridinecarboxylic acid [3-(6-ethyl-1,3-benzothiazol-2-yl)-3-oxido-1-pentyl-4-imidazolidin-3-iumyl] ester IUPAC Name: [3-(6-ethyl-1,3-benzothiazol-2-yl)-3-oxido-1-pentylimidazolidin-3-ium-4-yl] 4-ethylpyridine-2-carboxylate Traditional Name: 4-ethylpicolinic acid [1-amyl-3-(6-ethyl-1,3-benzothiazol-2-yl)-3-oxido-imidazolidin-3-ium-4-yl] ester Formula: C25H32N4O3S MolecularWeight: 468.61158

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCN1CC([N+](C1)(C2=NC3=C(S2)C=C(C=C3)CC)[O-])OC(=O)C4=NC=CC(=C4)CC

Isomeric SMILES

CCCCCN1CC([N+](C1)(C2=NC3=C(S2)C=C(C=C3)CC)[O-])OC(=O)C4=NC=CC(=C4)CC

InChI

InChI=1S/C25H32N4O3S/c1-4-7-8-13-28-16-23(32-24(30)21-14-19(6-3)11-12-26-21)29(31,17-28)25-27-20-10-9-18(5-2)15-22(20)33-25/h9-12,14-15,23H,4-8,13,16-17H2,1-3H3