tert-butyl 3-aminocarbonyl-4-(2-azanyl-2-oxidanylidene-ethyl)-4-[2,6-bis(chloranyl)-4-nitro-phenyl]piperazin-4-ium-1-carboxylate

Systemtic Name: tert-butyl 3-aminocarbonyl-4-(2-azanyl-2-oxidanylidene-ethyl)-4-[2,6-bis(chloranyl)-4-nitro-phenyl]piperazin-4-ium-1-carboxylate Openeye Name: tert-butyl 4-(2-amino-2-oxo-ethyl)-3-carbamoyl-4-(2,6-dichloro-4-nitro-phenyl)piperazin-4-ium-1-carboxylate CAS Name: 4-(2-amino-2-oxoethyl)-3-carbamoyl-4-(2,6-dichloro-4-nitrophenyl)-1-piperazin-4-iumcarboxylic acid tert-butyl ester IUPAC Name: tert-butyl 4-(2-amino-2-oxoethyl)-3-carbamoyl-4-(2,6-dichloro-4-nitrophenyl)piperazin-4-ium-1-carboxylate Traditional Name: 4-(2-amino-2-keto-ethyl)-3-carbamoyl-4-(2,6-dichloro-4-nitro-phenyl)piperazin-4-ium-1-carboxylic acid tert-butyl ester Formula: C18H24Cl2N5O6+ MolecularWeight: 477.31906

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)N1CC[N+](C(C1)C(=O)N)(CC(=O)N)C2=C(C=C(C=C2Cl)[N+](=O)[O-])Cl

Isomeric SMILES

CC(C)(C)OC(=O)N1CC[N+](C(C1)C(=O)N)(CC(=O)N)C2=C(C=C(C=C2Cl)[N+](=O)[O-])Cl

InChI

InChI=1S/C18H23Cl2N5O6/c1-18(2,3)31-17(28)23-4-5-25(9-14(21)26,13(8-23)16(22)27)15-11(19)6-10(24(29)30)7-12(15)20/h6-7,13H,4-5,8-9H2,1-3H3,(H3-,21,22,26,27)/p+1