[2-(hexylamino)-2-oxidanylidene-ethyl] 4-methylsulfanyl-3-nitro-benzoate

Systemtic Name: [2-(hexylamino)-2-oxidanylidene-ethyl] 4-methylsulfanyl-3-nitro-benzoate Openeye Name: [2-(hexylamino)-2-oxo-ethyl] 4-methylsulfanyl-3-nitro-benzoate CAS Name: 4-(methylthio)-3-nitrobenzoic acid [2-(hexylamino)-2-oxoethyl] ester IUPAC Name: [2-(hexylamino)-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate Traditional Name: 4-(methylthio)-3-nitro-benzoic acid [2-(hexylamino)-2-keto-ethyl] ester Formula: C16H22N2O5S MolecularWeight: 354.42128

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCNC(=O)COC(=O)C1=CC(=C(C=C1)SC)[N+](=O)[O-]

Isomeric SMILES

CCCCCCNC(=O)COC(=O)C1=CC(=C(C=C1)SC)[N+](=O)[O-]

InChI

InChI=1S/C16H22N2O5S/c1-3-4-5-6-9-17-15(19)11-23-16(20)12-7-8-14(24-2)13(10-12)18(21)22/h7-8,10H,3-6,9,11H2,1-2H3,(H,17,19)