3-(1,3-benzodioxol-5-yl)-1-(3,3-dimethyl-2-oxidanylidene-pentanoyl)-1-propyl-pyrrolidin-1-ium-2-carboxylate

Systemtic Name: 3-(1,3-benzodioxol-5-yl)-1-(3,3-dimethyl-2-oxidanylidene-pentanoyl)-1-propyl-pyrrolidin-1-ium-2-carboxylate Openeye Name: 3-(1,3-benzodioxol-5-yl)-1-(3,3-dimethyl-2-oxo-pentanoyl)-1-propyl-pyrrolidin-1-ium-2-carboxylate CAS Name: 3-(1,3-benzodioxol-5-yl)-1-(3,3-dimethyl-1,2-dioxopentyl)-1-propyl-2-pyrrolidin-1-iumcarboxylate IUPAC Name: 3-(1,3-benzodioxol-5-yl)-1-(3,3-dimethyl-2-oxopentanoyl)-1-propylpyrrolidin-1-ium-2-carboxylate Traditional Name: 3-(1,3-benzodioxol-5-yl)-1-(2-keto-3,3-dimethyl-pentanoyl)-1-propyl-pyrrolidin-1-ium-2-carboxylate Formula: C22H29NO6 MolecularWeight: 403.46876

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H29NO6/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/h7-8,12,15,18H,5-6,9-11,13H2,1-4H3