methyl 2-azanylisoquinolin-2-ium-3-carboxylate; 4-methylbenzenesulfonate

Systemtic Name: methyl 2-azanylisoquinolin-2-ium-3-carboxylate; 4-methylbenzenesulfonate Openeye Name: methyl 2-aminoisoquinolin-2-ium-3-carboxylate; 4-methylbenzenesulfonate CAS Name: 2-amino-3-isoquinolin-2-iumcarboxylic acid methyl ester; 4-methylbenzenesulfonate IUPAC Name: methyl 2-aminoisoquinolin-2-ium-3-carboxylate; 4-methylbenzenesulfonate Traditional Name: 2-aminoisoquinolin-2-ium-3-carboxylic acid methyl ester tosylate Formula: C18H18N2O5S MolecularWeight: 374.41092

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)[O-].COC(=O)C1=CC2=CC=CC=C2C=[N+]1N

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].COC(=O)C1=CC2=CC=CC=C2C=[N+]1N

InChI

InChI=1S/C11H10N2O2.C7H8O3S/c1-15-11(14)10-6-8-4-2-3-5-9(8)7-13(10)12;1-6-2-4-7(5-3-6)11(8,9)10/h2-7H,1H3,(H-,12,14);2-5H,1H3,(H,8,9,10)