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

Systemtic Name: [3-(1,3-benzothiazol-2-yl)-1-methyl-3-oxidanidyl-imidazolidin-3-ium-4-yl] 2-propylbenzoate Openeye Name: [3-(1,3-benzothiazol-2-yl)-1-methyl-3-oxido-imidazolidin-3-ium-4-yl] 2-propylbenzoate CAS Name: 2-propylbenzoic 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] 2-propylbenzoate Traditional Name: 2-propylbenzoic acid [3-(1,3-benzothiazol-2-yl)-1-methyl-3-oxido-imidazolidin-3-ium-4-yl] ester Formula: C21H23N3O3S MolecularWeight: 397.49062

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Descriptors Computed from Structure

Canonical SMILES:

CCCC1=CC=CC=C1C(=O)OC2CN(C[N+]2(C3=NC4=CC=CC=C4S3)[O-])C

Isomeric SMILES

CCCC1=CC=CC=C1C(=O)OC2CN(C[N+]2(C3=NC4=CC=CC=C4S3)[O-])C

InChI

InChI=1S/C21H23N3O3S/c1-3-8-15-9-4-5-10-16(15)20(25)27-19-13-23(2)14-24(19,26)21-22-17-11-6-7-12-18(17)28-21/h4-7,9-12,19H,3,8,13-14H2,1-2H3