2-(2-methyl-6-nitro-3,4-dihydro-1H-isoquinolin-2-ium-2-yl)ethanol; methyl sulfate

Systemtic Name: 2-(2-methyl-6-nitro-3,4-dihydro-1H-isoquinolin-2-ium-2-yl)ethanol; methyl sulfate Openeye Name: 2-(2-methyl-6-nitro-3,4-dihydro-1H-isoquinolin-2-ium-2-yl)ethanol; methyl sulfate CAS Name: 2-(2-methyl-6-nitro-3,4-dihydro-1H-isoquinolin-2-ium-2-yl)ethanol; methyl sulfate IUPAC Name: 2-(2-methyl-6-nitro-3,4-dihydro-1H-isoquinolin-2-ium-2-yl)ethanol; methyl sulfate Traditional Name: 2-(2-methyl-6-nitro-3,4-dihydro-1H-isoquinolin-2-ium-2-yl)ethanol; methyl sulfate Formula: C13H20N2O7S MolecularWeight: 348.3721

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Descriptors Computed from Structure

Canonical SMILES:

C[N+]1(CCC2=C(C1)C=CC(=C2)[N+](=O)[O-])CCO.COS(=O)(=O)[O-]

Isomeric SMILES

C[N+]1(CCC2=C(C1)C=CC(=C2)[N+](=O)[O-])CCO.COS(=O)(=O)[O-]

InChI

InChI=1S/C12H17N2O3.CH4O4S/c1-14(6-7-15)5-4-10-8-12(13(16)17)3-2-11(10)9-14;1-5-6(2,3)4/h2-3,8,15H,4-7,9H2,1H3;1H3,(H,2,3,4)/q+1;/p-1