2-(4-oxidanyl-2-oxidanylidene-3H-1,3-benzothiazol-7-yl)ethyl-[6-(phenethylazaniumyl)hexyl]azanium dibromide

Systemtic Name: 2-(4-oxidanyl-2-oxidanylidene-3H-1,3-benzothiazol-7-yl)ethyl-[6-(phenethylazaniumyl)hexyl]azanium dibromide Openeye Name: 2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl-[6-(phenethylammonio)hexyl]ammonium dibromide CAS Name: 2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl-[6-(phenethylammonio)hexyl]ammonium dibromide IUPAC Name: 2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl-[6-(phenethylazaniumyl)hexyl]azanium dibromide Traditional Name: 2-(4-hydroxy-2-keto-3H-1,3-benzothiazol-7-yl)ethyl-[6-(phenethylammonio)hexyl]ammonium dibromide Formula: C23H33Br2N3O2S MolecularWeight: 575.40002

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CC[NH2+]CCCCCC[NH2+]CCC2=C3C(=C(C=C2)O)NC(=O)S3.[Br-].[Br-]

Isomeric SMILES

C1=CC=C(C=C1)CC[NH2+]CCCCCC[NH2+]CCC2=C3C(=C(C=C2)O)NC(=O)S3.[Br-].[Br-]

InChI

InChI=1S/C23H31N3O2S.2BrH/c27-20-11-10-19(22-21(20)26-23(28)29-22)13-17-25-15-7-2-1-6-14-24-16-12-18-8-4-3-5-9-18;;/h3-5,8-11,24-25,27H,1-2,6-7,12-17H2,(H,26,28);2*1H