2-isoquinolin-2-ium-2-ylnaphthalene-1,4-diol; 4-methylbenzenesulfonate

Systemtic Name: 2-isoquinolin-2-ium-2-ylnaphthalene-1,4-diol; 4-methylbenzenesulfonate Openeye Name: 2-isoquinolin-2-ium-2-ylnaphthalene-1,4-diol; 4-methylbenzenesulfonate CAS Name: 2-(2-isoquinolin-2-iumyl)naphthalene-1,4-diol; 4-methylbenzenesulfonate IUPAC Name: 2-isoquinolin-2-ium-2-ylnaphthalene-1,4-diol; 4-methylbenzenesulfonate Traditional Name: 2-isoquinolin-2-ium-2-ylnaphthalene-1,4-diol tosylate Formula: C26H21NO5S MolecularWeight: 459.51364

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)[O-].C1=CC=C2C=[N+](C=CC2=C1)C3=C(C4=CC=CC=C4C(=C3)O)O

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].C1=CC=C2C=[N+](C=CC2=C1)C3=C(C4=CC=CC=C4C(=C3)O)O

InChI

InChI=1S/C19H13NO2.C7H8O3S/c21-18-11-17(19(22)16-8-4-3-7-15(16)18)20-10-9-13-5-1-2-6-14(13)12-20;1-6-2-4-7(5-3-6)11(8,9)10/h1-12H,(H-,21,22);2-5H,1H3,(H,8,9,10)