(1,1-dimethylpiperidin-1-ium-4-yl) 2-(azepan-1-yl)-2-(1,2-benzoxazol-3-yl)ethanoate iodide

Systemtic Name: (1,1-dimethylpiperidin-1-ium-4-yl) 2-(azepan-1-yl)-2-(1,2-benzoxazol-3-yl)ethanoate iodide Openeye Name: (1,1-dimethylpiperidin-1-ium-4-yl) 2-(azepan-1-yl)-2-(1,2-benzoxazol-3-yl)acetate iodide CAS Name: 2-(1-azepanyl)-2-(1,2-benzoxazol-3-yl)acetic acid (1,1-dimethyl-4-piperidin-1-iumyl) ester iodide IUPAC Name: (1,1-dimethylpiperidin-1-ium-4-yl) 2-(azepan-1-yl)-2-(1,2-benzoxazol-3-yl)acetate iodide Traditional Name: 2-(azepan-1-yl)-2-indoxazen-3-yl-acetic acid (1,1-dimethylpiperidin-1-ium-4-yl) ester iodide Formula: C22H32IN3O3 MolecularWeight: 513.41225

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Descriptors Computed from Structure

Canonical SMILES:

C[N+]1(CCC(CC1)OC(=O)C(C2=NOC3=CC=CC=C32)N4CCCCCC4)C.[I-]

Isomeric SMILES

C[N+]1(CCC(CC1)OC(=O)C(C2=NOC3=CC=CC=C32)N4CCCCCC4)C.[I-]

InChI

InChI=1S/C22H32N3O3.HI/c1-25(2)15-11-17(12-16-25)27-22(26)21(24-13-7-3-4-8-14-24)20-18-9-5-6-10-19(18)28-23-20;/h5-6,9-10,17,21H,3-4,7-8,11-16H2,1-2H3;1H/q+1;/p-1