ethyl 2-[1-[(3,4,5-trimethoxyphenyl)methyl]isoquinolin-2-ium-2-yl]ethanoate bromide

Systemtic Name: ethyl 2-[1-[(3,4,5-trimethoxyphenyl)methyl]isoquinolin-2-ium-2-yl]ethanoate bromide Openeye Name: ethyl 2-[1-[(3,4,5-trimethoxyphenyl)methyl]isoquinolin-2-ium-2-yl]acetate bromide CAS Name: 2-[1-[(3,4,5-trimethoxyphenyl)methyl]-2-isoquinolin-2-iumyl]acetic acid ethyl ester bromide IUPAC Name: ethyl 2-[1-[(3,4,5-trimethoxyphenyl)methyl]isoquinolin-2-ium-2-yl]acetate bromide Traditional Name: 2-[1-(3,4,5-trimethoxybenzyl)isoquinolin-2-ium-2-yl]acetic acid ethyl ester bromide Formula: C23H26BrNO5 MolecularWeight: 476.36024

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C[N+]1=C(C2=CC=CC=C2C=C1)CC3=CC(=C(C(=C3)OC)OC)OC.[Br-]

Isomeric SMILES

CCOC(=O)C[N+]1=C(C2=CC=CC=C2C=C1)CC3=CC(=C(C(=C3)OC)OC)OC.[Br-]

InChI

InChI=1S/C23H26NO5.BrH/c1-5-29-22(25)15-24-11-10-17-8-6-7-9-18(17)19(24)12-16-13-20(26-2)23(28-4)21(14-16)27-3;/h6-11,13-14H,5,12,15H2,1-4H3;1H/q+1;/p-1