2-(1-ethylpyrrolidin-1-ium-1-yl)ethyl 3,4,5-trimethoxybenzoate; 4-methylbenzenesulfonate

Systemtic Name: 2-(1-ethylpyrrolidin-1-ium-1-yl)ethyl 3,4,5-trimethoxybenzoate; 4-methylbenzenesulfonate Openeye Name: 2-(1-ethylpyrrolidin-1-ium-1-yl)ethyl 3,4,5-trimethoxybenzoate; 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonate; 3,4,5-trimethoxybenzoic acid 2-(1-ethyl-1-pyrrolidin-1-iumyl)ethyl ester IUPAC Name: 2-(1-ethylpyrrolidin-1-ium-1-yl)ethyl 3,4,5-trimethoxybenzoate; 4-methylbenzenesulfonate Traditional Name: 3,4,5-trimethoxybenzoic acid 2-(1-ethylpyrrolidin-1-ium-1-yl)ethyl ester tosylate Formula: C25H35NO8S MolecularWeight: 509.6123

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Descriptors Computed from Structure

Canonical SMILES:

CC[N+]1(CCCC1)CCOC(=O)C2=CC(=C(C(=C2)OC)OC)OC.CC1=CC=C(C=C1)S(=O)(=O)[O-]

Isomeric SMILES

CC[N+]1(CCCC1)CCOC(=O)C2=CC(=C(C(=C2)OC)OC)OC.CC1=CC=C(C=C1)S(=O)(=O)[O-]

InChI

InChI=1S/C18H28NO5.C7H8O3S/c1-5-19(8-6-7-9-19)10-11-24-18(20)14-12-15(21-2)17(23-4)16(13-14)22-3;1-6-2-4-7(5-3-6)11(8,9)10/h12-13H,5-11H2,1-4H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1