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

Systemtic Name: 2-[2-bromoethyl-[2,4-dinitro-6-(3-oxidanylpropylcarbamoyl)phenyl]amino]ethyl methanesulfonate Openeye Name: 2-[N-(2-bromoethyl)-2-(3-hydroxypropylcarbamoyl)-4,6-dinitro-anilino]ethyl methanesulfonate CAS Name: methanesulfonic acid 2-[N-(2-bromoethyl)-2-[(3-hydroxypropylamino)-oxomethyl]-4,6-dinitroanilino]ethyl ester IUPAC Name: 2-[N-(2-bromoethyl)-2-(3-hydroxypropylcarbamoyl)-4,6-dinitroanilino]ethyl methanesulfonate Traditional Name: methanesulfonic acid 2-[N-(2-bromoethyl)-2-(3-hydroxypropylcarbamoyl)-4,6-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=C1C(=O)NCCCO)[N+](=O)[O-])[N+](=O)[O-]

Isomeric SMILES

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

InChI

InChI=1S/C15H21BrN4O9S/c1-30(27,28)29-8-6-18(5-3-16)14-12(15(22)17-4-2-7-21)9-11(19(23)24)10-13(14)20(25)26/h9-10,21H,2-8H2,1H3,(H,17,22)