2-[1-[(2S)-5-(diethylazaniumyl)pentan-2-yl]imidazol-2-yl]sulfanylethanoate

Systemtic Name: 2-[1-[(2S)-5-(diethylazaniumyl)pentan-2-yl]imidazol-2-yl]sulfanylethanoate Openeye Name: 2-[1-[(1S)-4-(diethylammonio)-1-methyl-butyl]imidazol-2-yl]sulfanylacetate CAS Name: 2-[[1-[(2S)-5-(diethylammonio)pentan-2-yl]-2-imidazolyl]thio]acetate IUPAC Name: 2-[1-[(2S)-5-(diethylazaniumyl)pentan-2-yl]imidazol-2-yl]sulfanylacetate Traditional Name: 2-[[1-[(1S)-4-(diethylammonio)-1-methyl-butyl]imidazol-2-yl]thio]acetate Formula: C14H25N3O2S MolecularWeight: 299.4322

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Descriptors Computed from Structure

Canonical SMILES:

CC[NH+](CC)CCCC(C)N1C=CN=C1SCC(=O)[O-]

Isomeric SMILES

CC[NH+](CC)CCC[C@H](C)N1C=CN=C1SCC(=O)[O-]

InChI

InChI=1S/C14H25N3O2S/c1-4-16(5-2)9-6-7-12(3)17-10-8-15-14(17)20-11-13(18)19/h8,10,12H,4-7,9,11H2,1-3H3,(H,18,19)/t12-/m0/s1