4-methylbenzenesulfonic acid; (2E)-1-[(6-methylpyridin-3-yl)methyl]-2-(nitromethylidene)-1,3-diazinane

Systemtic Name: 4-methylbenzenesulfonic acid; (2E)-1-[(6-methylpyridin-3-yl)methyl]-2-(nitromethylidene)-1,3-diazinane Openeye Name: 4-methylbenzenesulfonic acid; (2E)-1-[(6-methyl-3-pyridyl)methyl]-2-(nitromethylene)hexahydropyrimidine CAS Name: 4-methylbenzenesulfonic acid; (2E)-1-[(6-methyl-3-pyridinyl)methyl]-2-(nitromethylidene)-1,3-diazinane IUPAC Name: 4-methylbenzenesulfonic acid; (2E)-1-[(6-methylpyridin-3-yl)methyl]-2-(nitromethylidene)-1,3-diazinane Traditional Name: (2E)-1-[(6-methyl-3-pyridyl)methyl]-2-(nitromethylene)hexahydropyrimidine; tosylic acid Formula: C19H24N4O5S MolecularWeight: 420.48266

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)O.CC1=NC=C(C=C1)CN2CCCNC2=C[N+](=O)[O-]

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)O.CC1=NC=C(C=C1)CN\2CCCN/C2=C\[N+](=O)[O-]

InChI

InChI=1S/C12H16N4O2.C7H8O3S/c1-10-3-4-11(7-14-10)8-15-6-2-5-13-12(15)9-16(17)18;1-6-2-4-7(5-3-6)11(8,9)10/h3-4,7,9,13H,2,5-6,8H2,1H3;2-5H,1H3,(H,8,9,10)/b12-9+;