2-[2-bromoethyl-[2-(3-morpholin-4-ylpropylcarbamoyl)-4,6-dinitro-phenyl]amino]ethyl methanesulfonate

Systemtic Name: 2-[2-bromoethyl-[2-(3-morpholin-4-ylpropylcarbamoyl)-4,6-dinitro-phenyl]amino]ethyl methanesulfonate Openeye Name: 2-[N-(2-bromoethyl)-2-(3-morpholinopropylcarbamoyl)-4,6-dinitro-anilino]ethyl methanesulfonate CAS Name: methanesulfonic acid 2-[N-(2-bromoethyl)-2-[[3-(4-morpholinyl)propylamino]-oxomethyl]-4,6-dinitroanilino]ethyl ester IUPAC Name: 2-[N-(2-bromoethyl)-2-(3-morpholin-4-ylpropylcarbamoyl)-4,6-dinitroanilino]ethyl methanesulfonate Traditional Name: methanesulfonic acid 2-[N-(2-bromoethyl)-2-(3-morpholinopropylcarbamoyl)-4,6-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=C1C(=O)NCCCN2CCOCC2)[N+](=O)[O-])[N+](=O)[O-]

Isomeric SMILES

CS(=O)(=O)OCCN(CCBr)C1=C(C=C(C=C1C(=O)NCCCN2CCOCC2)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C19H28BrN5O9S/c1-35(31,32)34-12-9-23(6-3-20)18-16(13-15(24(27)28)14-17(18)25(29)30)19(26)21-4-2-5-22-7-10-33-11-8-22/h13-14H,2-12H2,1H3,(H,21,26)