3-methyl-2-[2-(4-nitrophenyl)ethyl]-1,3-benzothiazol-3-ium iodide

Systemtic Name: 3-methyl-2-[2-(4-nitrophenyl)ethyl]-1,3-benzothiazol-3-ium iodide Openeye Name: 3-methyl-2-[2-(4-nitrophenyl)ethyl]-1,3-benzothiazol-3-ium iodide CAS Name: 3-methyl-2-[2-(4-nitrophenyl)ethyl]-1,3-benzothiazol-3-ium iodide IUPAC Name: 3-methyl-2-[2-(4-nitrophenyl)ethyl]-1,3-benzothiazol-3-ium iodide Traditional Name: 3-methyl-2-[2-(4-nitrophenyl)ethyl]-1,3-benzothiazol-3-ium iodide Formula: C16H15IN2O2S MolecularWeight: 426.27197

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Descriptors Computed from Structure

Canonical SMILES:

C[N+]1=C(SC2=CC=CC=C21)CCC3=CC=C(C=C3)[N+](=O)[O-].[I-]

Isomeric SMILES

C[N+]1=C(SC2=CC=CC=C21)CCC3=CC=C(C=C3)[N+](=O)[O-].[I-]

InChI

InChI=1S/C16H15N2O2S.HI/c1-17-14-4-2-3-5-15(14)21-16(17)11-8-12-6-9-13(10-7-12)18(19)20;/h2-7,9-10H,8,11H2,1H3;1H/q+1;/p-1