2-butylisoquinolin-2-ium; 4-methylbenzenesulfonate

Systemtic Name: 2-butylisoquinolin-2-ium; 4-methylbenzenesulfonate Openeye Name: 2-butylisoquinolin-2-ium; 4-methylbenzenesulfonate CAS Name: 2-butylisoquinolin-2-ium; 4-methylbenzenesulfonate IUPAC Name: 2-butylisoquinolin-2-ium; 4-methylbenzenesulfonate Traditional Name: 2-butylisoquinolin-2-ium tosylate Formula: C20H23NO3S MolecularWeight: 357.46652

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C13H16N.C7H8O3S/c1-2-3-9-14-10-8-12-6-4-5-7-13(12)11-14;1-6-2-4-7(5-3-6)11(8,9)10/h4-8,10-11H,2-3,9H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1