2-[2-bromoethyl-[3-(3-morpholin-4-ylpropylcarbamoyl)-2,4-dinitro-phenyl]amino]ethyl methanesulfonate

Systemtic Name: 2-[2-bromoethyl-[3-(3-morpholin-4-ylpropylcarbamoyl)-2,4-dinitro-phenyl]amino]ethyl methanesulfonate Openeye Name: 2-[N-(2-bromoethyl)-3-(3-morpholinopropylcarbamoyl)-2,4-dinitro-anilino]ethyl methanesulfonate CAS Name: methanesulfonic acid 2-[N-(2-bromoethyl)-3-[[3-(4-morpholinyl)propylamino]-oxomethyl]-2,4-dinitroanilino]ethyl ester IUPAC Name: 2-[N-(2-bromoethyl)-3-(3-morpholin-4-ylpropylcarbamoyl)-2,4-dinitroanilino]ethyl methanesulfonate Traditional Name: methanesulfonic acid 2-[N-(2-bromoethyl)-3-(3-morpholinopropylcarbamoyl)-2,4-dinitro-anilino]ethyl ester Formula: C19H28BrN5O9S MolecularWeight: 582.42272

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)OCCN(CCBr)C1=C(C(=C(C=C1)[N+](=O)[O-])C(=O)NCCCN2CCOCC2)[N+](=O)[O-]

Isomeric SMILES

CS(=O)(=O)OCCN(CCBr)C1=C(C(=C(C=C1)[N+](=O)[O-])C(=O)NCCCN2CCOCC2)[N+](=O)[O-]

InChI

InChI=1S/C19H28BrN5O9S/c1-35(31,32)34-14-11-23(8-5-20)16-4-3-15(24(27)28)17(18(16)25(29)30)19(26)21-6-2-7-22-9-12-33-13-10-22/h3-4H,2,5-14H2,1H3,(H,21,26)