2-[(2,4-dinitrophenyl)methyl]-1-methyl-pyridin-1-ium; 4-methylbenzenesulfonate

Systemtic Name: 2-[(2,4-dinitrophenyl)methyl]-1-methyl-pyridin-1-ium; 4-methylbenzenesulfonate Openeye Name: 2-[(2,4-dinitrophenyl)methyl]-1-methyl-pyridin-1-ium; 4-methylbenzenesulfonate CAS Name: 2-[(2,4-dinitrophenyl)methyl]-1-methylpyridin-1-ium; 4-methylbenzenesulfonate IUPAC Name: 2-[(2,4-dinitrophenyl)methyl]-1-methylpyridin-1-ium; 4-methylbenzenesulfonate Traditional Name: 2-(2,4-dinitrobenzyl)-1-methyl-pyridin-1-ium tosylate Formula: C20H19N3O7S MolecularWeight: 445.44576

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)[O-].C[N+]1=CC=CC=C1CC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].C[N+]1=CC=CC=C1CC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C13H12N3O4.C7H8O3S/c1-14-7-3-2-4-11(14)8-10-5-6-12(15(17)18)9-13(10)16(19)20;1-6-2-4-7(5-3-6)11(8,9)10/h2-7,9H,8H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1