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

Systemtic Name: [3-(1,3-benzothiazol-2-yl)-1-methyl-3-oxidanidyl-imidazolidin-3-ium-4-yl] 3-hexylbenzoate Openeye Name: [3-(1,3-benzothiazol-2-yl)-1-methyl-3-oxido-imidazolidin-3-ium-4-yl] 3-hexylbenzoate CAS Name: 3-hexylbenzoic acid [3-(1,3-benzothiazol-2-yl)-1-methyl-3-oxido-4-imidazolidin-3-iumyl] ester IUPAC Name: [3-(1,3-benzothiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] 3-hexylbenzoate Traditional Name: 3-hexylbenzoic acid [3-(1,3-benzothiazol-2-yl)-1-methyl-3-oxido-imidazolidin-3-ium-4-yl] ester Formula: C24H29N3O3S MolecularWeight: 439.57036

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCC1=CC=CC(=C1)C(=O)OC2CN(C[N+]2(C3=NC4=CC=CC=C4S3)[O-])C

Isomeric SMILES

CCCCCCC1=CC=CC(=C1)C(=O)OC2CN(C[N+]2(C3=NC4=CC=CC=C4S3)[O-])C

InChI

InChI=1S/C24H29N3O3S/c1-3-4-5-6-10-18-11-9-12-19(15-18)23(28)30-22-16-26(2)17-27(22,29)24-25-20-13-7-8-14-21(20)31-24/h7-9,11-15,22H,3-6,10,16-17H2,1-2H3