methyl 3-[1-(3-oxidanylidene-5-pyridin-1-ium-1-yl-1H-isoindol-2-yl)cyclohexyl]propanoate bromide

Systemtic Name: methyl 3-[1-(3-oxidanylidene-5-pyridin-1-ium-1-yl-1H-isoindol-2-yl)cyclohexyl]propanoate bromide Openeye Name: methyl 3-[1-(1-oxo-6-pyridin-1-ium-1-yl-isoindolin-2-yl)cyclohexyl]propanoate bromide CAS Name: 3-[1-[3-oxo-5-(1-pyridin-1-iumyl)-1H-isoindol-2-yl]cyclohexyl]propanoic acid methyl ester bromide IUPAC Name: methyl 3-[1-(3-oxo-5-pyridin-1-ium-1-yl-1H-isoindol-2-yl)cyclohexyl]propanoate bromide Traditional Name: 3-[1-(1-keto-6-pyridin-1-ium-1-yl-isoindolin-2-yl)cyclohexyl]propionic acid methyl ester bromide Formula: C23H27BrN2O3 MolecularWeight: 459.37608

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)CCC1(CCCCC1)N2CC3=C(C2=O)C=C(C=C3)[N+]4=CC=CC=C4.[Br-]

Isomeric SMILES

COC(=O)CCC1(CCCCC1)N2CC3=C(C2=O)C=C(C=C3)[N+]4=CC=CC=C4.[Br-]

InChI

InChI=1S/C23H27N2O3.BrH/c1-28-21(26)10-13-23(11-4-2-5-12-23)25-17-18-8-9-19(16-20(18)22(25)27)24-14-6-3-7-15-24;/h3,6-9,14-16H,2,4-5,10-13,17H2,1H3;1H/q+1;/p-1