2-(phenylmethyl)-1-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydroisoquinolin-2-ium-4,6-diol chloride

Systemtic Name: 2-(phenylmethyl)-1-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydroisoquinolin-2-ium-4,6-diol chloride Openeye Name: 2-benzyl-1-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydroisoquinolin-2-ium-4,6-diol chloride CAS Name: 2-(phenylmethyl)-1-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydroisoquinolin-2-ium-4,6-diol chloride IUPAC Name: 2-benzyl-1-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydroisoquinolin-2-ium-4,6-diol chloride Traditional Name: 2-benzyl-1-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydroisoquinolin-2-ium-4,6-diol chloride Formula: C25H28ClNO5 MolecularWeight: 457.94652

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC(=CC(=C1OC)OC)C2C3=C(C=C(C=C3)O)C(C[NH+]2CC4=CC=CC=C4)O.[Cl-]

Isomeric SMILES

COC1=CC(=CC(=C1OC)OC)C2C3=C(C=C(C=C3)O)C(C[NH+]2CC4=CC=CC=C4)O.[Cl-]

InChI

InChI=1S/C25H27NO5.ClH/c1-29-22-11-17(12-23(30-2)25(22)31-3)24-19-10-9-18(27)13-20(19)21(28)15-26(24)14-16-7-5-4-6-8-16;/h4-13,21,24,27-28H,14-15H2,1-3H3;1H