[2-[bis(2-cyanoethyl)amino]-2-oxidanylidene-ethyl] 4-(3,5-dimethylpiperidin-1-yl)-3-nitro-benzoate

Systemtic Name: [2-[bis(2-cyanoethyl)amino]-2-oxidanylidene-ethyl] 4-(3,5-dimethylpiperidin-1-yl)-3-nitro-benzoate Openeye Name: [2-[bis(2-cyanoethyl)amino]-2-oxo-ethyl] 4-(3,5-dimethyl-1-piperidyl)-3-nitro-benzoate CAS Name: 4-(3,5-dimethyl-1-piperidinyl)-3-nitrobenzoic acid [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] ester IUPAC Name: [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzoate Traditional Name: 4-(3,5-dimethylpiperidino)-3-nitro-benzoic acid [2-[bis(2-cyanoethyl)amino]-2-keto-ethyl] ester Formula: C22H27N5O5 MolecularWeight: 441.48028

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Descriptors Computed from Structure

Canonical SMILES:

CC1CC(CN(C1)C2=C(C=C(C=C2)C(=O)OCC(=O)N(CCC#N)CCC#N)[N+](=O)[O-])C

Isomeric SMILES

CC1CC(CN(C1)C2=C(C=C(C=C2)C(=O)OCC(=O)N(CCC#N)CCC#N)[N+](=O)[O-])C

InChI

InChI=1S/C22H27N5O5/c1-16-11-17(2)14-26(13-16)19-6-5-18(12-20(19)27(30)31)22(29)32-15-21(28)25(9-3-7-23)10-4-8-24/h5-6,12,16-17H,3-4,9-11,13-15H2,1-2H3