2-[1-butyl-1,4-dimethyl-5-(4-methylphenyl)carbonyl-pyrrol-1-ium-2-yl]ethanoate

Systemtic Name: 2-[1-butyl-1,4-dimethyl-5-(4-methylphenyl)carbonyl-pyrrol-1-ium-2-yl]ethanoate Openeye Name: 2-[1-butyl-1,4-dimethyl-5-(4-methylbenzoyl)pyrrol-1-ium-2-yl]acetate CAS Name: 2-[1-butyl-1,4-dimethyl-5-[(4-methylphenyl)-oxomethyl]-2-pyrrol-1-iumyl]acetate IUPAC Name: 2-[1-butyl-1,4-dimethyl-5-(4-methylbenzoyl)pyrrol-1-ium-2-yl]acetate Traditional Name: 2-(1-butyl-1,4-dimethyl-5-p-toluoyl-pyrrol-1-ium-2-yl)acetate Formula: C20H25NO3 MolecularWeight: 327.4174

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Descriptors Computed from Structure

Canonical SMILES:

CCCC[N+]1(C(=CC(=C1C(=O)C2=CC=C(C=C2)C)C)CC(=O)[O-])C

Isomeric SMILES

CCCC[N+]1(C(=CC(=C1C(=O)C2=CC=C(C=C2)C)C)CC(=O)[O-])C

InChI

InChI=1S/C20H25NO3/c1-5-6-11-21(4)17(13-18(22)23)12-15(3)19(21)20(24)16-9-7-14(2)8-10-16/h7-10,12H,5-6,11,13H2,1-4H3