3-[[3-(1,3-benzothiazol-3-ium-3-ylmethyl)phenyl]methyl]-1,3-benzothiazol-3-ium dibromide hydrate

Systemtic Name: 3-[[3-(1,3-benzothiazol-3-ium-3-ylmethyl)phenyl]methyl]-1,3-benzothiazol-3-ium dibromide hydrate Openeye Name: 3-[[3-(1,3-benzothiazol-3-ium-3-ylmethyl)phenyl]methyl]-1,3-benzothiazol-3-ium dibromide hydrate CAS Name: 3-[[3-(1,3-benzothiazol-3-ium-3-ylmethyl)phenyl]methyl]-1,3-benzothiazol-3-ium dibromide hydrate IUPAC Name: 3-[[3-(1,3-benzothiazol-3-ium-3-ylmethyl)phenyl]methyl]-1,3-benzothiazol-3-ium dibromide hydrate Traditional Name: 3-[3-(1,3-benzothiazol-3-ium-3-ylmethyl)benzyl]-1,3-benzothiazol-3-ium dibromide hydrate Formula: C22H20Br2N2OS2 MolecularWeight: 552.345

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)[N+](=CS2)CC3=CC(=CC=C3)C[N+]4=CSC5=CC=CC=C54.O.[Br-].[Br-]

Isomeric SMILES

C1=CC=C2C(=C1)[N+](=CS2)CC3=CC(=CC=C3)C[N+]4=CSC5=CC=CC=C54.O.[Br-].[Br-]

InChI

InChI=1S/C22H18N2S2.2BrH.H2O/c1-3-10-21-19(8-1)23(15-25-21)13-17-6-5-7-18(12-17)14-24-16-26-22-11-4-2-9-20(22)24;;;/h1-12,15-16H,13-14H2;2*1H;1H2/q+2;;;/p-2