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

Systemtic Name: [1-hexadecylsulfanyl-3-(1-methylpiperazin-1-ium-1-yl)propan-2-yl] ethanoate iodide Openeye Name: [1-(hexadecylsulfanylmethyl)-2-(1-methylpiperazin-1-ium-1-yl)ethyl] acetate iodide CAS Name: acetic acid [1-(hexadecylthio)-3-(1-methyl-1-piperazin-1-iumyl)propan-2-yl] ester iodide IUPAC Name: [1-hexadecylsulfanyl-3-(1-methylpiperazin-1-ium-1-yl)propan-2-yl] acetate iodide Traditional Name: acetic acid [1-[(cetylthio)methyl]-2-(1-methylpiperazin-1-ium-1-yl)ethyl] ester iodide Formula: C26H53IN2O2S MolecularWeight: 584.68069

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCSCC(C[N+]1(CCNCC1)C)OC(=O)C.[I-]

Isomeric SMILES

CCCCCCCCCCCCCCCCSCC(C[N+]1(CCNCC1)C)OC(=O)C.[I-]

InChI

InChI=1S/C26H53N2O2S.HI/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-31-24-26(30-25(2)29)23-28(3)20-18-27-19-21-28;/h26-27H,4-24H2,1-3H3;1H/q+1;/p-1