[2-(2-methylpropylamino)-2-oxidanylidene-ethyl] 4-(3-methylbutylsulfanyl)-3-nitro-benzoate

Systemtic Name: [2-(2-methylpropylamino)-2-oxidanylidene-ethyl] 4-(3-methylbutylsulfanyl)-3-nitro-benzoate Openeye Name: [2-(isobutylamino)-2-oxo-ethyl] 4-isopentylsulfanyl-3-nitro-benzoate CAS Name: 4-(3-methylbutylthio)-3-nitrobenzoic acid [2-(2-methylpropylamino)-2-oxoethyl] ester IUPAC Name: [2-(2-methylpropylamino)-2-oxoethyl] 4-(3-methylbutylsulfanyl)-3-nitrobenzoate Traditional Name: 4-(isoamylthio)-3-nitro-benzoic acid [2-(isobutylamino)-2-keto-ethyl] ester Formula: C18H26N2O5S MolecularWeight: 382.47444

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CCSC1=C(C=C(C=C1)C(=O)OCC(=O)NCC(C)C)[N+](=O)[O-]

Isomeric SMILES

CC(C)CCSC1=C(C=C(C=C1)C(=O)OCC(=O)NCC(C)C)[N+](=O)[O-]

InChI

InChI=1S/C18H26N2O5S/c1-12(2)7-8-26-16-6-5-14(9-15(16)20(23)24)18(22)25-11-17(21)19-10-13(3)4/h5-6,9,12-13H,7-8,10-11H2,1-4H3,(H,19,21)