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

Systemtic Name: 2-[2-bromoethyl-[2,4-dinitro-3-(3-oxidanylpropylcarbamoyl)phenyl]amino]ethyl methanesulfonate Openeye Name: 2-[N-(2-bromoethyl)-3-(3-hydroxypropylcarbamoyl)-2,4-dinitro-anilino]ethyl methanesulfonate CAS Name: methanesulfonic acid 2-[N-(2-bromoethyl)-3-[(3-hydroxypropylamino)-oxomethyl]-2,4-dinitroanilino]ethyl ester IUPAC Name: 2-[N-(2-bromoethyl)-3-(3-hydroxypropylcarbamoyl)-2,4-dinitroanilino]ethyl methanesulfonate Traditional Name: methanesulfonic acid 2-[N-(2-bromoethyl)-3-(3-hydroxypropylcarbamoyl)-2,4-dinitro-anilino]ethyl ester Formula: C15H21BrN4O9S MolecularWeight: 513.31764

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

Isomeric SMILES

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

InChI

InChI=1S/C15H21BrN4O9S/c1-30(27,28)29-10-8-18(7-5-16)12-4-3-11(19(23)24)13(14(12)20(25)26)15(22)17-6-2-9-21/h3-4,21H,2,5-10H2,1H3,(H,17,22)