(3R)-N-(1-adamantyl)-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide; 2,2,2-tris(fluoranyl)ethanoate

Systemtic Name: (3R)-N-(1-adamantyl)-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide; 2,2,2-tris(fluoranyl)ethanoate Openeye Name: (3R)-N-(1-adamantyl)-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide; 2,2,2-trifluoroacetate CAS Name: (3R)-N-(1-adamantyl)-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide; 2,2,2-trifluoroacetate IUPAC Name: (3R)-N-(1-adamantyl)-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide; 2,2,2-trifluoroacetate Traditional Name: (3R)-N-(1-adamantyl)-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide; 2,2,2-trifluoroacetate Formula: C22H27F3N2O3 MolecularWeight: 424.45659

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1C2CC3CC1CC(C2)(C3)NC(=O)C4CC5=CC=CC=C5C[NH2+]4.C(=O)(C(F)(F)F)[O-]

Isomeric SMILES

C1[C@@H]([NH2+]CC2=CC=CC=C21)C(=O)NC34CC5CC(C3)CC(C5)C4.C(=O)(C(F)(F)F)[O-]

InChI

InChI=1S/C20H26N2O.C2HF3O2/c23-19(18-8-16-3-1-2-4-17(16)12-21-18)22-20-9-13-5-14(10-20)7-15(6-13)11-20;3-2(4,5)1(6)7/h1-4,13-15,18,21H,5-12H2,(H,22,23);(H,6,7)/t13?,14?,15?,18-,20?;/m1./s1