3-(1-methylpiperidin-1-ium-1-yl)propyl 3-methyl-2-phenyl-pentanoate bromide

Systemtic Name: 3-(1-methylpiperidin-1-ium-1-yl)propyl 3-methyl-2-phenyl-pentanoate bromide Openeye Name: 3-(1-methylpiperidin-1-ium-1-yl)propyl 3-methyl-2-phenyl-pentanoate bromide CAS Name: 3-methyl-2-phenylpentanoic acid 3-(1-methyl-1-piperidin-1-iumyl)propyl ester bromide IUPAC Name: 3-(1-methylpiperidin-1-ium-1-yl)propyl 3-methyl-2-phenylpentanoate bromide Traditional Name: 3-methyl-2-phenyl-valeric acid 3-(1-methylpiperidin-1-ium-1-yl)propyl ester bromide Formula: C21H34BrNO2 MolecularWeight: 412.40416

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C1=CC=CC=C1)C(=O)OCCC[N+]2(CCCCC2)C.[Br-]

Isomeric SMILES

CCC(C)C(C1=CC=CC=C1)C(=O)OCCC[N+]2(CCCCC2)C.[Br-]

InChI

InChI=1S/C21H34NO2.BrH/c1-4-18(2)20(19-12-7-5-8-13-19)21(23)24-17-11-16-22(3)14-9-6-10-15-22;/h5,7-8,12-13,18,20H,4,6,9-11,14-17H2,1-3H3;1H/q+1;/p-1