4-methylbenzenesulfonate; 2-methyl-6-(oxolan-3-yloxy)isoquinolin-2-ium

Systemtic Name: 4-methylbenzenesulfonate; 2-methyl-6-(oxolan-3-yloxy)isoquinolin-2-ium Openeye Name: 4-methylbenzenesulfonate; 2-methyl-6-tetrahydrofuran-3-yloxy-isoquinolin-2-ium CAS Name: 4-methylbenzenesulfonate; 2-methyl-6-(3-oxolanyloxy)isoquinolin-2-ium IUPAC Name: 4-methylbenzenesulfonate; 2-methyl-6-(oxolan-3-yloxy)isoquinolin-2-ium Traditional Name: 2-methyl-6-tetrahydrofuran-3-yloxy-isoquinolin-2-ium tosylate Formula: C21H23NO5S MolecularWeight: 401.47602

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)[O-].C[N+]1=CC2=C(C=C1)C=C(C=C2)OC3CCOC3

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].C[N+]1=CC2=C(C=C1)C=C(C=C2)OC3CCOC3

InChI

InChI=1S/C14H16NO2.C7H8O3S/c1-15-6-4-11-8-13(3-2-12(11)9-15)17-14-5-7-16-10-14;1-6-2-4-7(5-3-6)11(8,9)10/h2-4,6,8-9,14H,5,7,10H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1