3-(1-methylisoquinolin-2-ium-2-yl)propane-1-sulfonate

Systemtic Name: 3-(1-methylisoquinolin-2-ium-2-yl)propane-1-sulfonate Openeye Name: 3-(1-methylisoquinolin-2-ium-2-yl)propane-1-sulfonate CAS Name: 3-(1-methyl-2-isoquinolin-2-iumyl)-1-propanesulfonate IUPAC Name: 3-(1-methylisoquinolin-2-ium-2-yl)propane-1-sulfonate Traditional Name: 3-(1-methylisoquinolin-2-ium-2-yl)propane-1-sulfonate Formula: C13H15NO3S MolecularWeight: 265.3281

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Descriptors Computed from Structure

Canonical SMILES:

CC1=[N+](C=CC2=CC=CC=C12)CCCS(=O)(=O)[O-]

Isomeric SMILES

CC1=[N+](C=CC2=CC=CC=C12)CCCS(=O)(=O)[O-]

InChI

InChI=1S/C13H15NO3S/c1-11-13-6-3-2-5-12(13)7-9-14(11)8-4-10-18(15,16)17/h2-3,5-7,9H,4,8,10H2,1H3