(1-ethyl-1-methyl-piperidin-1-ium-4-yl) 2-(azepan-1-yl)-2-(1,2-benzoxazol-3-yl)ethanoate bromide

Systemtic Name: (1-ethyl-1-methyl-piperidin-1-ium-4-yl) 2-(azepan-1-yl)-2-(1,2-benzoxazol-3-yl)ethanoate bromide Openeye Name: (1-ethyl-1-methyl-piperidin-1-ium-4-yl) 2-(azepan-1-yl)-2-(1,2-benzoxazol-3-yl)acetate bromide CAS Name: 2-(1-azepanyl)-2-(1,2-benzoxazol-3-yl)acetic acid (1-ethyl-1-methyl-4-piperidin-1-iumyl) ester bromide IUPAC Name: (1-ethyl-1-methylpiperidin-1-ium-4-yl) 2-(azepan-1-yl)-2-(1,2-benzoxazol-3-yl)acetate bromide Traditional Name: 2-(azepan-1-yl)-2-indoxazen-3-yl-acetic acid (1-ethyl-1-methyl-piperidin-1-ium-4-yl) ester bromide Formula: C23H34BrN3O3 MolecularWeight: 480.43836

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C23H34N3O3.BrH/c1-3-26(2)16-12-18(13-17-26)28-23(27)22(25-14-8-4-5-9-15-25)21-19-10-6-7-11-20(19)29-24-21;/h6-7,10-11,18,22H,3-5,8-9,12-17H2,1-2H3;1H/q+1;/p-1