(1-hexadecylsulfanyl-3-pyridin-1-ium-1-yl-propan-2-yl) ethanoate

Systemtic Name: (1-hexadecylsulfanyl-3-pyridin-1-ium-1-yl-propan-2-yl) ethanoate Openeye Name: [1-(hexadecylsulfanylmethyl)-2-pyridin-1-ium-1-yl-ethyl] acetate CAS Name: acetic acid [1-(hexadecylthio)-3-(1-pyridin-1-iumyl)propan-2-yl] ester IUPAC Name: (1-hexadecylsulfanyl-3-pyridin-1-ium-1-ylpropan-2-yl) acetate Traditional Name: acetic acid [1-[(cetylthio)methyl]-2-pyridin-1-ium-1-yl-ethyl] ester Formula: C26H46NO2S+ MolecularWeight: 436.71394

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCSCC(C[N+]1=CC=CC=C1)OC(=O)C

Isomeric SMILES

CCCCCCCCCCCCCCCCSCC(C[N+]1=CC=CC=C1)OC(=O)C

InChI

InChI=1S/C26H46NO2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-30-24-26(29-25(2)28)23-27-20-17-16-18-21-27/h16-18,20-21,26H,3-15,19,22-24H2,1-2H3/q+1