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

Systemtic Name: 1-(3-methoxy-4-oxidanyl-phenyl)-1,2,3,4-tetrahydroisoquinolin-2-ium-4,6-diol; 6-oxidanyl-6-oxidanylidene-hexanoate Openeye Name: 1-(4-hydroxy-3-methoxy-phenyl)-1,2,3,4-tetrahydroisoquinolin-2-ium-4,6-diol; 6-hydroxy-6-oxo-hexanoate CAS Name: 1-(4-hydroxy-3-methoxyphenyl)-1,2,3,4-tetrahydroisoquinolin-2-ium-4,6-diol; 6-hydroxy-6-oxohexanoate IUPAC Name: 1-(4-hydroxy-3-methoxyphenyl)-1,2,3,4-tetrahydroisoquinolin-2-ium-4,6-diol; 6-hydroxy-6-oxohexanoate Traditional Name: 6-hydroxy-6-keto-hexanoate; 1-(4-hydroxy-3-methoxy-phenyl)-1,2,3,4-tetrahydroisoquinolin-2-ium-4,6-diol Formula: C22H27NO8 MolecularWeight: 433.45168

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=CC(=C1)C2C3=C(C=C(C=C3)O)C(C[NH2+]2)O)O.C(CCC(=O)[O-])CC(=O)O

Isomeric SMILES

COC1=C(C=CC(=C1)C2C3=C(C=C(C=C3)O)C(C[NH2+]2)O)O.C(CCC(=O)[O-])CC(=O)O

InChI

InChI=1S/C16H17NO4.C6H10O4/c1-21-15-6-9(2-5-13(15)19)16-11-4-3-10(18)7-12(11)14(20)8-17-16;7-5(8)3-1-2-4-6(9)10/h2-7,14,16-20H,8H2,1H3;1-4H2,(H,7,8)(H,9,10)