[3-(4-methoxy-3-nitro-phenyl)-1-octoxy-1-oxidanylidene-propan-2-yl]azanium; 4-methylbenzenesulfonate

Systemtic Name: [3-(4-methoxy-3-nitro-phenyl)-1-octoxy-1-oxidanylidene-propan-2-yl]azanium; 4-methylbenzenesulfonate Openeye Name: [1-[(4-methoxy-3-nitro-phenyl)methyl]-2-octoxy-2-oxo-ethyl]ammonium; 4-methylbenzenesulfonate CAS Name: [3-(4-methoxy-3-nitrophenyl)-1-octoxy-1-oxopropan-2-yl]ammonium; 4-methylbenzenesulfonate IUPAC Name: [3-(4-methoxy-3-nitrophenyl)-1-octoxy-1-oxopropan-2-yl]azanium; 4-methylbenzenesulfonate Traditional Name: [2-keto-1-(4-methoxy-3-nitro-benzyl)-2-octoxy-ethyl]ammonium tosylate Formula: C25H36N2O8S MolecularWeight: 524.62694

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCOC(=O)C(CC1=CC(=C(C=C1)OC)[N+](=O)[O-])[NH3+].CC1=CC=C(C=C1)S(=O)(=O)[O-]

Isomeric SMILES

CCCCCCCCOC(=O)C(CC1=CC(=C(C=C1)OC)[N+](=O)[O-])[NH3+].CC1=CC=C(C=C1)S(=O)(=O)[O-]

InChI

InChI=1S/C18H28N2O5.C7H8O3S/c1-3-4-5-6-7-8-11-25-18(21)15(19)12-14-9-10-17(24-2)16(13-14)20(22)23;1-6-2-4-7(5-3-6)11(8,9)10/h9-10,13,15H,3-8,11-12,19H2,1-2H3;2-5H,1H3,(H,8,9,10)