3-(phenylmethyl)-1,3-benzothiazol-3-ium bromide hydrate

Systemtic Name: 3-(phenylmethyl)-1,3-benzothiazol-3-ium bromide hydrate Openeye Name: 3-benzyl-1,3-benzothiazol-3-ium bromide hydrate CAS Name: 3-(phenylmethyl)-1,3-benzothiazol-3-ium bromide hydrate IUPAC Name: 3-benzyl-1,3-benzothiazol-3-ium bromide hydrate Traditional Name: 3-benzyl-1,3-benzothiazol-3-ium bromide hydrate Formula: C14H14BrNOS MolecularWeight: 324.23606

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)C[N+]2=CSC3=CC=CC=C32.O.[Br-]

Isomeric SMILES

C1=CC=C(C=C1)C[N+]2=CSC3=CC=CC=C32.O.[Br-]

InChI

InChI=1S/C14H12NS.BrH.H2O/c1-2-6-12(7-3-1)10-15-11-16-14-9-5-4-8-13(14)15;;/h1-9,11H,10H2;1H;1H2/q+1;;/p-1