3-(1,3-benzodioxol-5-yl)-1-(3,3-dimethyl-2-oxidanylidene-pentanoyl)-1-prop-2-enyl-pyrrolidin-1-ium-2-carboxylic acid

Systemtic Name: 3-(1,3-benzodioxol-5-yl)-1-(3,3-dimethyl-2-oxidanylidene-pentanoyl)-1-prop-2-enyl-pyrrolidin-1-ium-2-carboxylic acid Openeye Name: 1-allyl-3-(1,3-benzodioxol-5-yl)-1-(3,3-dimethyl-2-oxo-pentanoyl)pyrrolidin-1-ium-2-carboxylic acid CAS Name: 3-(1,3-benzodioxol-5-yl)-1-(3,3-dimethyl-1,2-dioxopentyl)-1-prop-2-enyl-2-pyrrolidin-1-iumcarboxylic acid IUPAC Name: 3-(1,3-benzodioxol-5-yl)-1-(3,3-dimethyl-2-oxopentanoyl)-1-prop-2-enylpyrrolidin-1-ium-2-carboxylic acid Traditional Name: 1-allyl-3-(1,3-benzodioxol-5-yl)-1-(2-keto-3,3-dimethyl-pentanoyl)pyrrolidin-1-ium-2-carboxylic acid Formula: C22H28NO6+ MolecularWeight: 402.46082

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)(C)C(=O)C(=O)[N+]1(CCC(C1C(=O)O)C2=CC3=C(C=C2)OCO3)CC=C

Isomeric SMILES

CCC(C)(C)C(=O)C(=O)[N+]1(CCC(C1C(=O)O)C2=CC3=C(C=C2)OCO3)CC=C

InChI

InChI=1S/C22H27NO6/c1-5-10-23(20(25)19(24)22(3,4)6-2)11-9-15(18(23)21(26)27)14-7-8-16-17(12-14)29-13-28-16/h5,7-8,12,15,18H,1,6,9-11,13H2,2-4H3/p+1