4-methylbenzenesulfonate; 2-methyl-3,4-dihydro-1H-isoquinolin-5-amine; 2-methyl-5-nitro-isoquinolin-2-ium

Systemtic Name: 4-methylbenzenesulfonate; 2-methyl-3,4-dihydro-1H-isoquinolin-5-amine; 2-methyl-5-nitro-isoquinolin-2-ium Openeye Name: 4-methylbenzenesulfonate; 2-methyl-3,4-dihydro-1H-isoquinolin-5-amine; 2-methyl-5-nitro-isoquinolin-2-ium CAS Name: 4-methylbenzenesulfonate; 2-methyl-3,4-dihydro-1H-isoquinolin-5-amine; 2-methyl-5-nitroisoquinolin-2-ium IUPAC Name: 4-methylbenzenesulfonate; 2-methyl-3,4-dihydro-1H-isoquinolin-5-amine; 2-methyl-5-nitroisoquinolin-2-ium Traditional Name: (2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)amine; 2-methyl-5-nitro-isoquinolin-2-ium; tosylate Formula: C27H30N4O5S MolecularWeight: 522.6159

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)[O-].CN1CCC2=C(C1)C=CC=C2N.C[N+]1=CC2=C(C=C1)C(=CC=C2)[N+](=O)[O-]

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].CN1CCC2=C(C1)C=CC=C2N.C[N+]1=CC2=C(C=C1)C(=CC=C2)[N+](=O)[O-]

InChI

InChI=1S/C10H9N2O2.C10H14N2.C7H8O3S/c1-11-6-5-9-8(7-11)3-2-4-10(9)12(13)14;1-12-6-5-9-8(7-12)3-2-4-10(9)11;1-6-2-4-7(5-3-6)11(8,9)10/h2-7H,1H3;2-4H,5-7,11H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;;/p-1