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

Systemtic Name: 4-methylbenzenesulfonate; [3-(3-nitro-4-oxidanyl-phenyl)-1-octoxy-1-oxidanylidene-propan-2-yl]azanium Openeye Name: [1-[(4-hydroxy-3-nitro-phenyl)methyl]-2-octoxy-2-oxo-ethyl]ammonium; 4-methylbenzenesulfonate CAS Name: [3-(4-hydroxy-3-nitrophenyl)-1-octoxy-1-oxopropan-2-yl]ammonium; 4-methylbenzenesulfonate IUPAC Name: [3-(4-hydroxy-3-nitrophenyl)-1-octoxy-1-oxopropan-2-yl]azanium; 4-methylbenzenesulfonate Traditional Name: [1-(4-hydroxy-3-nitro-benzyl)-2-keto-2-octoxy-ethyl]ammonium tosylate Formula: C24H34N2O8S MolecularWeight: 510.60036

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C17H26N2O5.C7H8O3S/c1-2-3-4-5-6-7-10-24-17(21)14(18)11-13-8-9-16(20)15(12-13)19(22)23;1-6-2-4-7(5-3-6)11(8,9)10/h8-9,12,14,20H,2-7,10-11,18H2,1H3;2-5H,1H3,(H,8,9,10)