3-carboxy-4-oxidanyl-benzenesulfonate; 2-(1H-indol-3-yl)ethyl-dimethyl-azanium

Systemtic Name: 3-carboxy-4-oxidanyl-benzenesulfonate; 2-(1H-indol-3-yl)ethyl-dimethyl-azanium Openeye Name: 3-carboxy-4-hydroxy-benzenesulfonate; 2-(1H-indol-3-yl)ethyl-dimethyl-ammonium CAS Name: 3-carboxy-4-hydroxybenzenesulfonate; 2-(1H-indol-3-yl)ethyl-dimethylammonium IUPAC Name: 3-carboxy-4-hydroxybenzenesulfonate; 2-(1H-indol-3-yl)ethyl-dimethylazanium Traditional Name: 3-carboxy-4-hydroxy-besylate; 2-(1H-indol-3-yl)ethyl-dimethyl-ammonium Formula: C19H22N2O6S MolecularWeight: 406.45278

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+](C)CCC1=CNC2=CC=CC=C21.C1=CC(=C(C=C1S(=O)(=O)[O-])C(=O)O)O

Isomeric SMILES

C[NH+](C)CCC1=CNC2=CC=CC=C21.C1=CC(=C(C=C1S(=O)(=O)[O-])C(=O)O)O

InChI

InChI=1S/C12H16N2.C7H6O6S/c1-14(2)8-7-10-9-13-12-6-4-3-5-11(10)12;8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h3-6,9,13H,7-8H2,1-2H3;1-3,8H,(H,9,10)(H,11,12,13)