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

Systemtic Name: 2-phenethyl-3-(phenylmethyl)-1,3-benzothiazol-3-ium bromide Openeye Name: 3-benzyl-2-phenethyl-1,3-benzothiazol-3-ium bromide CAS Name: 2-phenethyl-3-(phenylmethyl)-1,3-benzothiazol-3-ium bromide IUPAC Name: 3-benzyl-2-phenethyl-1,3-benzothiazol-3-ium bromide Traditional Name: 3-benzyl-2-phenethyl-1,3-benzothiazol-3-ium bromide Formula: C22H20BrNS MolecularWeight: 410.3699

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CCC2=[N+](C3=CC=CC=C3S2)CC4=CC=CC=C4.[Br-]

Isomeric SMILES

C1=CC=C(C=C1)CCC2=[N+](C3=CC=CC=C3S2)CC4=CC=CC=C4.[Br-]

InChI

InChI=1S/C22H20NS.BrH/c1-3-9-18(10-4-1)15-16-22-23(17-19-11-5-2-6-12-19)20-13-7-8-14-21(20)24-22;/h1-14H,15-17H2;1H/q+1;/p-1