3-methylisoquinolin-2-ium; methyl 4-methylbenzenesulfonate

Systemtic Name: 3-methylisoquinolin-2-ium; methyl 4-methylbenzenesulfonate Openeye Name: 3-methylisoquinolin-2-ium; methyl 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid methyl ester; 3-methylisoquinolin-2-ium IUPAC Name: 3-methylisoquinolin-2-ium; methyl 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid methyl ester; 3-methylisoquinolin-2-ium Formula: C18H20NO3S+ MolecularWeight: 330.4213

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OC.CC1=CC2=CC=CC=C2C=[NH+]1

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OC.CC1=CC2=CC=CC=C2C=[NH+]1

InChI

InChI=1S/C10H9N.C8H10O3S/c1-8-6-9-4-2-3-5-10(9)7-11-8;1-7-3-5-8(6-4-7)12(9,10)11-2/h2-7H,1H3;3-6H,1-2H3/p+1