(phenylmethyl) 2-(2-phenethyl-1,3-benzothiazol-3-ium-3-yl)ethanoate bromide

Systemtic Name: (phenylmethyl) 2-(2-phenethyl-1,3-benzothiazol-3-ium-3-yl)ethanoate bromide Openeye Name: benzyl 2-(2-phenethyl-1,3-benzothiazol-3-ium-3-yl)acetate bromide CAS Name: 2-(2-phenethyl-1,3-benzothiazol-3-ium-3-yl)acetic acid (phenylmethyl) ester bromide IUPAC Name: benzyl 2-(2-phenethyl-1,3-benzothiazol-3-ium-3-yl)acetate bromide Traditional Name: 2-(2-phenethyl-1,3-benzothiazol-3-ium-3-yl)acetic acid benzyl ester bromide Formula: C24H22BrNO2S MolecularWeight: 468.40598

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CCC2=[N+](C3=CC=CC=C3S2)CC(=O)OCC4=CC=CC=C4.[Br-]

Isomeric SMILES

C1=CC=C(C=C1)CCC2=[N+](C3=CC=CC=C3S2)CC(=O)OCC4=CC=CC=C4.[Br-]

InChI

InChI=1S/C24H22NO2S.BrH/c26-24(27-18-20-11-5-2-6-12-20)17-25-21-13-7-8-14-22(21)28-23(25)16-15-19-9-3-1-4-10-19;/h1-14H,15-18H2;1H/q+1;/p-1