4-[[2-butyl-4-[(1R,2S)-3-methoxy-1-oxidanyl-3-oxidanylidene-2-(thiophen-2-ylmethyl)propyl]-1H-imidazol-3-ium-3-yl]methyl]benzoate

Systemtic Name: 4-[[2-butyl-4-[(1R,2S)-3-methoxy-1-oxidanyl-3-oxidanylidene-2-(thiophen-2-ylmethyl)propyl]-1H-imidazol-3-ium-3-yl]methyl]benzoate Openeye Name: 4-[[2-butyl-4-[(1R,2S)-1-hydroxy-3-methoxy-3-oxo-2-(2-thienylmethyl)propyl]-1H-imidazol-3-ium-3-yl]methyl]benzoate CAS Name: 4-[[2-butyl-4-[(1R,2S)-1-hydroxy-3-methoxy-3-oxo-2-(thiophen-2-ylmethyl)propyl]-1H-imidazol-3-ium-3-yl]methyl]benzoate IUPAC Name: 4-[[2-butyl-4-[(1R,2S)-1-hydroxy-3-methoxy-3-oxo-2-(thiophen-2-ylmethyl)propyl]-1H-imidazol-3-ium-3-yl]methyl]benzoate Traditional Name: 4-[[2-butyl-4-[(1R,2S)-1-hydroxy-3-keto-3-methoxy-2-(2-thenyl)propyl]-1H-imidazol-3-ium-3-yl]methyl]benzoate Formula: C24H28N2O5S MolecularWeight: 456.55452

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=[N+](C(=CN1)C(C(CC2=CC=CS2)C(=O)OC)O)CC3=CC=C(C=C3)C(=O)[O-]

Isomeric SMILES

CCCCC1=[N+](C(=CN1)[C@@H]([C@H](CC2=CC=CS2)C(=O)OC)O)CC3=CC=C(C=C3)C(=O)[O-]

InChI

InChI=1S/C24H28N2O5S/c1-3-4-7-21-25-14-20(26(21)15-16-8-10-17(11-9-16)23(28)29)22(27)19(24(30)31-2)13-18-6-5-12-32-18/h5-6,8-12,14,19,22,27H,3-4,7,13,15H2,1-2H3,(H,28,29)/t19-,22+/m0/s1