O-[3-(1,3-benzothiazol-2-yl)-1-methyl-3-oxidanidyl-imidazolidin-3-ium-4-yl] 2-hexylbenzenecarbothioate

Systemtic Name: O-[3-(1,3-benzothiazol-2-yl)-1-methyl-3-oxidanidyl-imidazolidin-3-ium-4-yl] 2-hexylbenzenecarbothioate Openeye Name: O-[3-(1,3-benzothiazol-2-yl)-1-methyl-3-oxido-imidazolidin-3-ium-4-yl] 2-hexylbenzenecarbothioate CAS Name: 2-hexylbenzenecarbothioic acid O-[3-(1,3-benzothiazol-2-yl)-1-methyl-3-oxido-4-imidazolidin-3-iumyl] ester IUPAC Name: O-[3-(1,3-benzothiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] 2-hexylbenzenecarbothioate Traditional Name: 2-hexylthiobenzoic acid O-[3-(1,3-benzothiazol-2-yl)-1-methyl-3-oxido-imidazolidin-3-ium-4-yl] ester Formula: C24H29N3O2S2 MolecularWeight: 455.63596

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCC1=CC=CC=C1C(=S)OC2CN(C[N+]2(C3=NC4=CC=CC=C4S3)[O-])C

Isomeric SMILES

CCCCCCC1=CC=CC=C1C(=S)OC2CN(C[N+]2(C3=NC4=CC=CC=C4S3)[O-])C

InChI

InChI=1S/C24H29N3O2S2/c1-3-4-5-6-11-18-12-7-8-13-19(18)23(30)29-22-16-26(2)17-27(22,28)24-25-20-14-9-10-15-21(20)31-24/h7-10,12-15,22H,3-6,11,16-17H2,1-2H3