2-[2-hydroxyethyl(methyl)amino]ethanol; methanesulfonic acid; 2,4,6-trinitrobenzenesulfonic acid

Systemtic Name: 2-[2-hydroxyethyl(methyl)amino]ethanol; methanesulfonic acid; 2,4,6-trinitrobenzenesulfonic acid Openeye Name: 2-[2-hydroxyethyl(methyl)amino]ethanol; methanesulfonic acid; 2,4,6-trinitrobenzenesulfonic acid CAS Name: 2-[2-hydroxyethyl(methyl)amino]ethanol; methanesulfonic acid; 2,4,6-trinitrobenzenesulfonic acid IUPAC Name: 2-[2-hydroxyethyl(methyl)amino]ethanol; methanesulfonic acid; 2,4,6-trinitrobenzenesulfonic acid Traditional Name: 2-[2-hydroxyethyl(methyl)amino]ethanol; mesylic acid; 2,4,6-trinitrobesylic acid Formula: C13H24N4O17S3 MolecularWeight: 604.54126

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Descriptors Computed from Structure

Canonical SMILES:

CN(CCO)CCO.CS(=O)(=O)O.CS(=O)(=O)O.C1=C(C=C(C(=C1[N+](=O)[O-])S(=O)(=O)O)[N+](=O)[O-])[N+](=O)[O-]

Isomeric SMILES

CN(CCO)CCO.CS(=O)(=O)O.CS(=O)(=O)O.C1=C(C=C(C(=C1[N+](=O)[O-])S(=O)(=O)O)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C6H3N3O9S.C5H13NO2.2CH4O3S/c10-7(11)3-1-4(8(12)13)6(19(16,17)18)5(2-3)9(14)15;1-6(2-4-7)3-5-8;2*1-5(2,3)4/h1-2H,(H,16,17,18);7-8H,2-5H2,1H3;2*1H3,(H,2,3,4)