ethyl 3-[1-(cyclopropylmethyl)-4-(3-methoxy-2-oxidanyl-phenyl)pyridin-1-ium-3-yl]propanoate bromide

Systemtic Name: ethyl 3-[1-(cyclopropylmethyl)-4-(3-methoxy-2-oxidanyl-phenyl)pyridin-1-ium-3-yl]propanoate bromide Openeye Name: ethyl 3-[1-(cyclopropylmethyl)-4-(2-hydroxy-3-methoxy-phenyl)pyridin-1-ium-3-yl]propanoate bromide CAS Name: 3-[1-(cyclopropylmethyl)-4-(2-hydroxy-3-methoxyphenyl)-3-pyridin-1-iumyl]propanoic acid ethyl ester bromide IUPAC Name: ethyl 3-[1-(cyclopropylmethyl)-4-(2-hydroxy-3-methoxyphenyl)pyridin-1-ium-3-yl]propanoate bromide Traditional Name: 3-[1-(cyclopropylmethyl)-4-(2-hydroxy-3-methoxy-phenyl)pyridin-1-ium-3-yl]propionic acid ethyl ester bromide Formula: C21H26BrNO4 MolecularWeight: 436.33944

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)CCC1=C(C=C[N+](=C1)CC2CC2)C3=C(C(=CC=C3)OC)O.[Br-]

Isomeric SMILES

CCOC(=O)CCC1=C(C=C[N+](=C1)CC2CC2)C3=C(C(=CC=C3)OC)O.[Br-]

InChI

InChI=1S/C21H25NO4.BrH/c1-3-26-20(23)10-9-16-14-22(13-15-7-8-15)12-11-17(16)18-5-4-6-19(25-2)21(18)24;/h4-6,11-12,14-15H,3,7-10,13H2,1-2H3;1H