4-methylbenzenesulfonate; 1-methyl-2-[8-(1-methylpyridin-1-ium-2-yl)naphthalen-1-yl]pyridin-1-ium

Systemtic Name: 4-methylbenzenesulfonate; 1-methyl-2-[8-(1-methylpyridin-1-ium-2-yl)naphthalen-1-yl]pyridin-1-ium Openeye Name: 4-methylbenzenesulfonate; 1-methyl-2-[8-(1-methylpyridin-1-ium-2-yl)-1-naphthyl]pyridin-1-ium CAS Name: 4-methylbenzenesulfonate; 1-methyl-2-[8-(1-methyl-2-pyridin-1-iumyl)-1-naphthalenyl]pyridin-1-ium IUPAC Name: 4-methylbenzenesulfonate; 1-methyl-2-[8-(1-methylpyridin-1-ium-2-yl)naphthalen-1-yl]pyridin-1-ium Traditional Name: 1-methyl-2-[8-(1-methylpyridin-1-ium-2-yl)-1-naphthyl]pyridin-1-ium ditosylate Formula: C36H34N2O6S2 MolecularWeight: 654.79496

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-].C[N+]1=CC=CC=C1C2=CC=CC3=C2C(=CC=C3)C4=CC=CC=[N+]4C

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-].C[N+]1=CC=CC=C1C2=CC=CC3=C2C(=CC=C3)C4=CC=CC=[N+]4C

InChI

InChI=1S/C22H20N2.2C7H8O3S/c1-23-15-5-3-13-20(23)18-11-7-9-17-10-8-12-19(22(17)18)21-14-4-6-16-24(21)2;2*1-6-2-4-7(5-3-6)11(8,9)10/h3-16H,1-2H3;2*2-5H,1H3,(H,8,9,10)/q+2;;/p-2