methanesulfonate; 1-pyridin-1-ium-3-yl-2-sulfanyl-heptane-1,6-dione

Systemtic Name: methanesulfonate; 1-pyridin-1-ium-3-yl-2-sulfanyl-heptane-1,6-dione Openeye Name: methanesulfonate; 1-pyridin-1-ium-3-yl-2-sulfanyl-heptane-1,6-dione CAS Name: 2-mercapto-1-(3-pyridin-1-iumyl)heptane-1,6-dione; methanesulfonate IUPAC Name: methanesulfonate; 1-pyridin-1-ium-3-yl-2-sulfanylheptane-1,6-dione Traditional Name: 2-mercapto-1-pyridin-1-ium-3-yl-heptane-1,6-dione mesylate Formula: C13H19NO5S2 MolecularWeight: 333.42366

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)CCCC(C(=O)C1=C[NH+]=CC=C1)S.CS(=O)(=O)[O-]

Isomeric SMILES

CC(=O)CCCC(C(=O)C1=C[NH+]=CC=C1)S.CS(=O)(=O)[O-]

InChI

InChI=1S/C12H15NO2S.CH4O3S/c1-9(14)4-2-6-11(16)12(15)10-5-3-7-13-8-10;1-5(2,3)4/h3,5,7-8,11,16H,2,4,6H2,1H3;1H3,(H,2,3,4)