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

Systemtic Name: 3-methyl-2-[2-(4-nitrophenyl)ethyl]-1,3-benzothiazol-3-ium Openeye Name: 3-methyl-2-[2-(4-nitrophenyl)ethyl]-1,3-benzothiazol-3-ium CAS Name: 3-methyl-2-[2-(4-nitrophenyl)ethyl]-1,3-benzothiazol-3-ium IUPAC Name: 3-methyl-2-[2-(4-nitrophenyl)ethyl]-1,3-benzothiazol-3-ium Traditional Name: 3-methyl-2-[2-(4-nitrophenyl)ethyl]-1,3-benzothiazol-3-ium Formula: C16H15N2O2S+ MolecularWeight: 299.3675

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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-]

Isomeric SMILES

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

InChI

InChI=1S/C16H15N2O2S/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/q+1