2-[2-[2-(4-tert-butyl-2,6-dimethyl-phenyl)sulfanylethyl]pyridin-1-ium-1-yl]-1-(4-nitrophenyl)ethanone

Systemtic Name: 2-[2-[2-(4-tert-butyl-2,6-dimethyl-phenyl)sulfanylethyl]pyridin-1-ium-1-yl]-1-(4-nitrophenyl)ethanone Openeye Name: 2-[2-[2-(4-tert-butyl-2,6-dimethyl-phenyl)sulfanylethyl]pyridin-1-ium-1-yl]-1-(4-nitrophenyl)ethanone CAS Name: 2-[2-[2-[(4-tert-butyl-2,6-dimethylphenyl)thio]ethyl]-1-pyridin-1-iumyl]-1-(4-nitrophenyl)ethanone IUPAC Name: 2-[2-[2-(4-tert-butyl-2,6-dimethylphenyl)sulfanylethyl]pyridin-1-ium-1-yl]-1-(4-nitrophenyl)ethanone Traditional Name: 2-[2-[2-[(4-tert-butyl-2,6-dimethyl-phenyl)thio]ethyl]pyridin-1-ium-1-yl]-1-(4-nitrophenyl)ethanone Formula: C27H31N2O3S+ MolecularWeight: 463.61164

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1SCCC2=CC=CC=[N+]2CC(=O)C3=CC=C(C=C3)[N+](=O)[O-])C)C(C)(C)C

Isomeric SMILES

CC1=CC(=CC(=C1SCCC2=CC=CC=[N+]2CC(=O)C3=CC=C(C=C3)[N+](=O)[O-])C)C(C)(C)C

InChI

InChI=1S/C27H31N2O3S/c1-19-16-22(27(3,4)5)17-20(2)26(19)33-15-13-23-8-6-7-14-28(23)18-25(30)21-9-11-24(12-10-21)29(31)32/h6-12,14,16-17H,13,15,18H2,1-5H3/q+1