ethyl 2-azanylisoquinolin-2-ium-1-carboxylate; 2,4,6-trimethylbenzenesulfonate

Systemtic Name: ethyl 2-azanylisoquinolin-2-ium-1-carboxylate; 2,4,6-trimethylbenzenesulfonate Openeye Name: ethyl 2-aminoisoquinolin-2-ium-1-carboxylate; 2,4,6-trimethylbenzenesulfonate CAS Name: 2-amino-1-isoquinolin-2-iumcarboxylic acid ethyl ester; 2,4,6-trimethylbenzenesulfonate IUPAC Name: ethyl 2-aminoisoquinolin-2-ium-1-carboxylate; 2,4,6-trimethylbenzenesulfonate Traditional Name: 2-aminoisoquinolin-2-ium-1-carboxylic acid ethyl ester; 2,4,6-trimethylbesylate Formula: C21H24N2O5S MolecularWeight: 416.49066

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=[N+](C=CC2=CC=CC=C21)N.CC1=CC(=C(C(=C1)C)S(=O)(=O)[O-])C

Isomeric SMILES

CCOC(=O)C1=[N+](C=CC2=CC=CC=C21)N.CC1=CC(=C(C(=C1)C)S(=O)(=O)[O-])C

InChI

InChI=1S/C12H12N2O2.C9H12O3S/c1-2-16-12(15)11-10-6-4-3-5-9(10)7-8-14(11)13;1-6-4-7(2)9(8(3)5-6)13(10,11)12/h3-8H,2H2,1H3,(H-,13,15);4-5H,1-3H3,(H,10,11,12)