[1-hexyl-3-(5-hexyl-1,3-benzothiazol-2-yl)-3-oxidanidyl-imidazolidin-3-ium-4-yl] octanoate

Systemtic Name: [1-hexyl-3-(5-hexyl-1,3-benzothiazol-2-yl)-3-oxidanidyl-imidazolidin-3-ium-4-yl] octanoate Openeye Name: [1-hexyl-3-(5-hexyl-1,3-benzothiazol-2-yl)-3-oxido-imidazolidin-3-ium-4-yl] octanoate CAS Name: octanoic acid [1-hexyl-3-(5-hexyl-1,3-benzothiazol-2-yl)-3-oxido-4-imidazolidin-3-iumyl] ester IUPAC Name: [1-hexyl-3-(5-hexyl-1,3-benzothiazol-2-yl)-3-oxidoimidazolidin-3-ium-4-yl] octanoate Traditional Name: caprylic acid [1-hexyl-3-(5-hexyl-1,3-benzothiazol-2-yl)-3-oxido-imidazolidin-3-ium-4-yl] ester Formula: C30H49N3O3S MolecularWeight: 531.79336

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCC(=O)OC1CN(C[N+]1(C2=NC3=C(S2)C=CC(=C3)CCCCCC)[O-])CCCCCC

Isomeric SMILES

CCCCCCCC(=O)OC1CN(C[N+]1(C2=NC3=C(S2)C=CC(=C3)CCCCCC)[O-])CCCCCC

InChI

InChI=1S/C30H49N3O3S/c1-4-7-10-13-15-18-29(34)36-28-23-32(21-16-12-9-6-3)24-33(28,35)30-31-26-22-25(17-14-11-8-5-2)19-20-27(26)37-30/h19-20,22,28H,4-18,21,23-24H2,1-3H3