2-(4-methylmorpholin-4-ium-4-yl)ethyl 4-pyren-1-ylbutanoate; methyl sulfate

Systemtic Name: 2-(4-methylmorpholin-4-ium-4-yl)ethyl 4-pyren-1-ylbutanoate; methyl sulfate Openeye Name: 2-(4-methylmorpholin-4-ium-4-yl)ethyl 4-pyren-1-ylbutanoate; methyl sulfate CAS Name: methyl sulfate; 4-(1-pyrenyl)butanoic acid 2-(4-methyl-4-morpholin-4-iumyl)ethyl ester IUPAC Name: 2-(4-methylmorpholin-4-ium-4-yl)ethyl 4-pyren-1-ylbutanoate; methyl sulfate Traditional Name: methyl sulfate; 4-pyren-1-ylbutyric acid 2-(4-methylmorpholin-4-ium-4-yl)ethyl ester Formula: C28H33NO7S MolecularWeight: 527.62912

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Descriptors Computed from Structure

Canonical SMILES:

C[N+]1(CCOCC1)CCOC(=O)CCCC2=C3C=CC4=CC=CC5=C4C3=C(C=C5)C=C2.COS(=O)(=O)[O-]

Isomeric SMILES

C[N+]1(CCOCC1)CCOC(=O)CCCC2=C3C=CC4=CC=CC5=C4C3=C(C=C5)C=C2.COS(=O)(=O)[O-]

InChI

InChI=1S/C27H30NO3.CH4O4S/c1-28(14-17-30-18-15-28)16-19-31-25(29)7-3-4-20-8-9-23-11-10-21-5-2-6-22-12-13-24(20)27(23)26(21)22;1-5-6(2,3)4/h2,5-6,8-13H,3-4,7,14-19H2,1H3;1H3,(H,2,3,4)/q+1;/p-1