1-(4-hydroxyphenyl)-1,2,3,4-tetrahydroisoquinolin-2-ium-4,6-diol; 6-oxidanyl-6-oxidanylidene-hexanoate

Systemtic Name: 1-(4-hydroxyphenyl)-1,2,3,4-tetrahydroisoquinolin-2-ium-4,6-diol; 6-oxidanyl-6-oxidanylidene-hexanoate Openeye Name: 6-hydroxy-6-oxo-hexanoate; 1-(4-hydroxyphenyl)-1,2,3,4-tetrahydroisoquinolin-2-ium-4,6-diol CAS Name: 6-hydroxy-6-oxohexanoate; 1-(4-hydroxyphenyl)-1,2,3,4-tetrahydroisoquinolin-2-ium-4,6-diol IUPAC Name: 6-hydroxy-6-oxohexanoate; 1-(4-hydroxyphenyl)-1,2,3,4-tetrahydroisoquinolin-2-ium-4,6-diol Traditional Name: 6-hydroxy-6-keto-hexanoate; 1-(4-hydroxyphenyl)-1,2,3,4-tetrahydroisoquinolin-2-ium-4,6-diol Formula: C21H25NO7 MolecularWeight: 403.4257

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Descriptors Computed from Structure

Canonical SMILES:

C1C(C2=C(C=CC(=C2)O)C([NH2+]1)C3=CC=C(C=C3)O)O.C(CCC(=O)[O-])CC(=O)O

Isomeric SMILES

C1C(C2=C(C=CC(=C2)O)C([NH2+]1)C3=CC=C(C=C3)O)O.C(CCC(=O)[O-])CC(=O)O

InChI

InChI=1S/C15H15NO3.C6H10O4/c17-10-3-1-9(2-4-10)15-12-6-5-11(18)7-13(12)14(19)8-16-15;7-5(8)3-1-2-4-6(9)10/h1-7,14-19H,8H2;1-4H2,(H,7,8)(H,9,10)