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

Systemtic Name: pentyl 2-(1,3-benzothiazol-3-ium-3-yl)ethanoate bromide Openeye Name: pentyl 2-(1,3-benzothiazol-3-ium-3-yl)acetate bromide CAS Name: 2-(1,3-benzothiazol-3-ium-3-yl)acetic acid pentyl ester bromide IUPAC Name: pentyl 2-(1,3-benzothiazol-3-ium-3-yl)acetate bromide Traditional Name: 2-(1,3-benzothiazol-3-ium-3-yl)acetic acid amyl ester bromide Formula: C14H18BrNO2S MolecularWeight: 344.26722

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCOC(=O)C[N+]1=CSC2=CC=CC=C21.[Br-]

Isomeric SMILES

CCCCCOC(=O)C[N+]1=CSC2=CC=CC=C21.[Br-]

InChI

InChI=1S/C14H18NO2S.BrH/c1-2-3-6-9-17-14(16)10-15-11-18-13-8-5-4-7-12(13)15;/h4-5,7-8,11H,2-3,6,9-10H2,1H3;1H/q+1;/p-1