4-methylbenzenesulfonic acid; (2Z)-2-(nitromethylidene)-1-(pyridin-4-ylmethyl)-1,3-diazinane

Systemtic Name: 4-methylbenzenesulfonic acid; (2Z)-2-(nitromethylidene)-1-(pyridin-4-ylmethyl)-1,3-diazinane Openeye Name: 4-methylbenzenesulfonic acid; (2Z)-2-(nitromethylene)-1-(4-pyridylmethyl)hexahydropyrimidine CAS Name: 4-methylbenzenesulfonic acid; (2Z)-2-(nitromethylidene)-1-(pyridin-4-ylmethyl)-1,3-diazinane IUPAC Name: 4-methylbenzenesulfonic acid; (2Z)-2-(nitromethylidene)-1-(pyridin-4-ylmethyl)-1,3-diazinane Traditional Name: (2Z)-2-(nitromethylene)-1-(4-pyridylmethyl)hexahydropyrimidine; tosylic acid Formula: C18H22N4O5S MolecularWeight: 406.45608

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)O.C1CNC(=C[N+](=O)[O-])N(C1)CC2=CC=NC=C2

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)O.C1CN/C(=C/[N+](=O)[O-])/N(C1)CC2=CC=NC=C2

InChI

InChI=1S/C11H14N4O2.C7H8O3S/c16-15(17)9-11-13-4-1-7-14(11)8-10-2-5-12-6-3-10;1-6-2-4-7(5-3-6)11(8,9)10/h2-3,5-6,9,13H,1,4,7-8H2;2-5H,1H3,(H,8,9,10)/b11-9-;