[2-[(2,4-dinitrophenyl)amino]-3-oxidanylidene-3-(propylamino)propyl] 4-methylbenzenesulfonate

Systemtic Name: [2-[(2,4-dinitrophenyl)amino]-3-oxidanylidene-3-(propylamino)propyl] 4-methylbenzenesulfonate Openeye Name: [2-(2,4-dinitroanilino)-3-oxo-3-(propylamino)propyl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [2-(2,4-dinitroanilino)-3-oxo-3-(propylamino)propyl] ester IUPAC Name: [2-(2,4-dinitroanilino)-3-oxo-3-(propylamino)propyl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [2-(2,4-dinitroanilino)-3-keto-3-(propylamino)propyl] ester Formula: C19H22N4O8S MolecularWeight: 466.46498

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Descriptors Computed from Structure

Canonical SMILES:

CCCNC(=O)C(COS(=O)(=O)C1=CC=C(C=C1)C)NC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]

Isomeric SMILES

CCCNC(=O)C(COS(=O)(=O)C1=CC=C(C=C1)C)NC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C19H22N4O8S/c1-3-10-20-19(24)17(12-31-32(29,30)15-7-4-13(2)5-8-15)21-16-9-6-14(22(25)26)11-18(16)23(27)28/h4-9,11,17,21H,3,10,12H2,1-2H3,(H,20,24)