ethyl 4-(3-methoxyphenyl)-2-[1-(phenylmethyl)pyridin-1-ium-4-yl]butanoate bromide

Systemtic Name: ethyl 4-(3-methoxyphenyl)-2-[1-(phenylmethyl)pyridin-1-ium-4-yl]butanoate bromide Openeye Name: ethyl 2-(1-benzylpyridin-1-ium-4-yl)-4-(3-methoxyphenyl)butanoate bromide CAS Name: 4-(3-methoxyphenyl)-2-[1-(phenylmethyl)-4-pyridin-1-iumyl]butanoic acid ethyl ester bromide IUPAC Name: ethyl 2-(1-benzylpyridin-1-ium-4-yl)-4-(3-methoxyphenyl)butanoate bromide Traditional Name: 2-(1-benzylpyridin-1-ium-4-yl)-4-(3-methoxyphenyl)butyric acid ethyl ester bromide Formula: C25H28BrNO3 MolecularWeight: 470.39872

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C(CCC1=CC(=CC=C1)OC)C2=CC=[N+](C=C2)CC3=CC=CC=C3.[Br-]

Isomeric SMILES

CCOC(=O)C(CCC1=CC(=CC=C1)OC)C2=CC=[N+](C=C2)CC3=CC=CC=C3.[Br-]

InChI

InChI=1S/C25H28NO3.BrH/c1-3-29-25(27)24(13-12-20-10-7-11-23(18-20)28-2)22-14-16-26(17-15-22)19-21-8-5-4-6-9-21;/h4-11,14-18,24H,3,12-13,19H2,1-2H3;1H/q+1;/p-1