[3-oxidanidyl-1-pentyl-3-(4-pentyl-1,3-benzothiazol-2-yl)imidazolidin-3-ium-4-yl] hexanoate

Systemtic Name: [3-oxidanidyl-1-pentyl-3-(4-pentyl-1,3-benzothiazol-2-yl)imidazolidin-3-ium-4-yl] hexanoate Openeye Name: [3-oxido-1-pentyl-3-(4-pentyl-1,3-benzothiazol-2-yl)imidazolidin-3-ium-4-yl] hexanoate CAS Name: hexanoic acid [3-oxido-1-pentyl-3-(4-pentyl-1,3-benzothiazol-2-yl)-4-imidazolidin-3-iumyl] ester IUPAC Name: [3-oxido-1-pentyl-3-(4-pentyl-1,3-benzothiazol-2-yl)imidazolidin-3-ium-4-yl] hexanoate Traditional Name: hexanoic acid [1-amyl-3-(4-amyl-1,3-benzothiazol-2-yl)-3-oxido-imidazolidin-3-ium-4-yl] ester Formula: C26H41N3O3S MolecularWeight: 475.68704

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCC1=C2C(=CC=C1)SC(=N2)[N+]3(CN(CC3OC(=O)CCCCC)CCCCC)[O-]

Isomeric SMILES

CCCCCC1=C2C(=CC=C1)SC(=N2)[N+]3(CN(CC3OC(=O)CCCCC)CCCCC)[O-]

InChI

InChI=1S/C26H41N3O3S/c1-4-7-10-14-21-15-13-16-22-25(21)27-26(33-22)29(31)20-28(18-12-9-6-3)19-23(29)32-24(30)17-11-8-5-2/h13,15-16,23H,4-12,14,17-20H2,1-3H3