3-(3,4-dichlorophenyl)-1-(3,3-dimethyl-2-oxidanylidene-pentanoyl)-1-propyl-pyrrolidin-1-ium-2-carboxylic acid

Systemtic Name: 3-(3,4-dichlorophenyl)-1-(3,3-dimethyl-2-oxidanylidene-pentanoyl)-1-propyl-pyrrolidin-1-ium-2-carboxylic acid Openeye Name: 3-(3,4-dichlorophenyl)-1-(3,3-dimethyl-2-oxo-pentanoyl)-1-propyl-pyrrolidin-1-ium-2-carboxylic acid CAS Name: 3-(3,4-dichlorophenyl)-1-(3,3-dimethyl-1,2-dioxopentyl)-1-propyl-2-pyrrolidin-1-iumcarboxylic acid IUPAC Name: 3-(3,4-dichlorophenyl)-1-(3,3-dimethyl-2-oxopentanoyl)-1-propylpyrrolidin-1-ium-2-carboxylic acid Traditional Name: 3-(3,4-dichlorophenyl)-1-(2-keto-3,3-dimethyl-pentanoyl)-1-propyl-pyrrolidin-1-ium-2-carboxylic acid Formula: C21H28Cl2NO4+ MolecularWeight: 429.35732

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Descriptors Computed from Structure

Canonical SMILES:

CCC[N+]1(CCC(C1C(=O)O)C2=CC(=C(C=C2)Cl)Cl)C(=O)C(=O)C(C)(C)CC

Isomeric SMILES

CCC[N+]1(CCC(C1C(=O)O)C2=CC(=C(C=C2)Cl)Cl)C(=O)C(=O)C(C)(C)CC

InChI

InChI=1S/C21H27Cl2NO4/c1-5-10-24(19(26)18(25)21(3,4)6-2)11-9-14(17(24)20(27)28)13-7-8-15(22)16(23)12-13/h7-8,12,14,17H,5-6,9-11H2,1-4H3/p+1