[1-hexadecylsulfanyl-3-(1-methylpyrrolidin-1-ium-1-yl)propan-2-yl] ethanoate

Systemtic Name: [1-hexadecylsulfanyl-3-(1-methylpyrrolidin-1-ium-1-yl)propan-2-yl] ethanoate Openeye Name: [1-(hexadecylsulfanylmethyl)-2-(1-methylpyrrolidin-1-ium-1-yl)ethyl] acetate CAS Name: acetic acid [1-(hexadecylthio)-3-(1-methyl-1-pyrrolidin-1-iumyl)propan-2-yl] ester IUPAC Name: [1-hexadecylsulfanyl-3-(1-methylpyrrolidin-1-ium-1-yl)propan-2-yl] acetate Traditional Name: acetic acid [1-[(cetylthio)methyl]-2-(1-methylpyrrolidin-1-ium-1-yl)ethyl] ester Formula: C26H52NO2S+ MolecularWeight: 442.76158

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCSCC(C[N+]1(CCCC1)C)OC(=O)C

Isomeric SMILES

CCCCCCCCCCCCCCCCSCC(C[N+]1(CCCC1)C)OC(=O)C

InChI

InChI=1S/C26H52NO2S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-30-24-26(29-25(2)28)23-27(3)20-17-18-21-27/h26H,4-24H2,1-3H3/q+1