3-isoquinolin-2-ium-1-ylpropane-1-sulfonic acid; 2-(trimethylazaniumyl)ethanoate

Systemtic Name: 3-isoquinolin-2-ium-1-ylpropane-1-sulfonic acid; 2-(trimethylazaniumyl)ethanoate Openeye Name: 3-isoquinolin-2-ium-1-ylpropane-1-sulfonic acid; 2-(trimethylammonio)acetate CAS Name: 3-(1-isoquinolin-2-iumyl)-1-propanesulfonic acid; 2-(trimethylammonio)acetate IUPAC Name: 3-isoquinolin-2-ium-1-ylpropane-1-sulfonic acid; 2-(trimethylazaniumyl)acetate Traditional Name: 3-isoquinolin-2-ium-1-ylpropane-1-sulfonic acid; 2-(trimethylammonio)acetate Formula: C17H25N2O5S+ MolecularWeight: 369.4558

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Descriptors Computed from Structure

Canonical SMILES:

C[N+](C)(C)CC(=O)[O-].C1=CC=C2C(=C1)C=C[NH+]=C2CCCS(=O)(=O)O

Isomeric SMILES

C[N+](C)(C)CC(=O)[O-].C1=CC=C2C(=C1)C=C[NH+]=C2CCCS(=O)(=O)O

InChI

InChI=1S/C12H13NO3S.C5H11NO2/c14-17(15,16)9-3-6-12-11-5-2-1-4-10(11)7-8-13-12;1-6(2,3)4-5(7)8/h1-2,4-5,7-8H,3,6,9H2,(H,14,15,16);4H2,1-3H3/p+1