2-[2-(4-chloranylphenoxy)-2-methyl-propanoyl]oxyethyl pyridin-1-ium-3-carboxylate; hydrogen sulfate

Systemtic Name: 2-[2-(4-chloranylphenoxy)-2-methyl-propanoyl]oxyethyl pyridin-1-ium-3-carboxylate; hydrogen sulfate Openeye Name: 2-[2-(4-chlorophenoxy)-2-methyl-propanoyl]oxyethyl pyridin-1-ium-3-carboxylate; hydrogen sulfate CAS Name: hydrogen sulfate; 3-pyridin-1-iumcarboxylic acid 2-[2-(4-chlorophenoxy)-2-methyl-1-oxopropoxy]ethyl ester IUPAC Name: 2-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxyethyl pyridin-1-ium-3-carboxylate; hydrogen sulfate Traditional Name: pyridin-1-ium-3-carboxylic acid 2-[2-(4-chlorophenoxy)-2-methyl-propanoyl]oxyethyl ester bisulfate Formula: C18H20ClNO9S MolecularWeight: 461.8707

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C(=O)OCCOC(=O)C1=C[NH+]=CC=C1)OC2=CC=C(C=C2)Cl.OS(=O)(=O)[O-]

Isomeric SMILES

CC(C)(C(=O)OCCOC(=O)C1=C[NH+]=CC=C1)OC2=CC=C(C=C2)Cl.OS(=O)(=O)[O-]

InChI

InChI=1S/C18H18ClNO5.H2O4S/c1-18(2,25-15-7-5-14(19)6-8-15)17(22)24-11-10-23-16(21)13-4-3-9-20-12-13;1-5(2,3)4/h3-9,12H,10-11H2,1-2H3;(H2,1,2,3,4)