ethyl 2-(5-hexadecoxy-1-methyl-pyrazol-1-ium-1-yl)sulfanyl-2-methyl-propanoate

Systemtic Name: ethyl 2-(5-hexadecoxy-1-methyl-pyrazol-1-ium-1-yl)sulfanyl-2-methyl-propanoate Openeye Name: ethyl 2-(5-hexadecoxy-1-methyl-pyrazol-1-ium-1-yl)sulfanyl-2-methyl-propanoate CAS Name: 2-[(5-hexadecoxy-1-methyl-1-pyrazol-1-iumyl)thio]-2-methylpropanoic acid ethyl ester IUPAC Name: ethyl 2-(5-hexadecoxy-1-methylpyrazol-1-ium-1-yl)sulfanyl-2-methylpropanoate Traditional Name: 2-[(5-cetyloxy-1-methyl-pyrazol-1-ium-1-yl)thio]-2-methyl-propionic acid ethyl ester Formula: C26H49N2O3S+ MolecularWeight: 469.74386

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCOC1=CC=N[N+]1(C)SC(C)(C)C(=O)OCC

Isomeric SMILES

CCCCCCCCCCCCCCCCOC1=CC=N[N+]1(C)SC(C)(C)C(=O)OCC

InChI

InChI=1S/C26H49N2O3S/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-23-31-24-21-22-27-28(24,5)32-26(3,4)25(29)30-7-2/h21-22H,6-20,23H2,1-5H3/q+1