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

Systemtic Name: 2-[2-bromoethyl-[2,4-dinitro-3-(4-oxidanylbutylcarbamoyl)phenyl]amino]ethyl methanesulfonate Openeye Name: 2-[N-(2-bromoethyl)-3-(4-hydroxybutylcarbamoyl)-2,4-dinitro-anilino]ethyl methanesulfonate CAS Name: methanesulfonic acid 2-[N-(2-bromoethyl)-3-[(4-hydroxybutylamino)-oxomethyl]-2,4-dinitroanilino]ethyl ester IUPAC Name: 2-[N-(2-bromoethyl)-3-(4-hydroxybutylcarbamoyl)-2,4-dinitroanilino]ethyl methanesulfonate Traditional Name: methanesulfonic acid 2-[N-(2-bromoethyl)-3-(4-hydroxybutylcarbamoyl)-2,4-dinitro-anilino]ethyl ester Formula: C16H23BrN4O9S MolecularWeight: 527.34422

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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)NCCCCO)[N+](=O)[O-]

Isomeric SMILES

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

InChI

InChI=1S/C16H23BrN4O9S/c1-31(28,29)30-11-9-19(8-6-17)13-5-4-12(20(24)25)14(15(13)21(26)27)16(23)18-7-2-3-10-22/h4-5,22H,2-3,6-11H2,1H3,(H,18,23)