(2-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-5-yl) 3,4,5-trimethoxybenzoate bromide

Systemtic Name: (2-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-5-yl) 3,4,5-trimethoxybenzoate bromide Openeye Name: (2-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-5-yl) 3,4,5-trimethoxybenzoate bromide CAS Name: 3,4,5-trimethoxybenzoic acid (2-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-5-yl) ester bromide IUPAC Name: (2-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-5-yl) 3,4,5-trimethoxybenzoate bromide Traditional Name: 3,4,5-trimethoxybenzoic acid (2-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-5-yl) ester bromide Formula: C21H32BrNO5 MolecularWeight: 458.38648

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Descriptors Computed from Structure

Canonical SMILES:

CC[NH+]1CCC2C(C1)CCCC2OC(=O)C3=CC(=C(C(=C3)OC)OC)OC.[Br-]

Isomeric SMILES

CC[NH+]1CCC2C(C1)CCCC2OC(=O)C3=CC(=C(C(=C3)OC)OC)OC.[Br-]

InChI

InChI=1S/C21H31NO5.BrH/c1-5-22-10-9-16-14(13-22)7-6-8-17(16)27-21(23)15-11-18(24-2)20(26-4)19(12-15)25-3;/h11-12,14,16-17H,5-10,13H2,1-4H3;1H