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

Systemtic Name: 4-[[4-[(1R,2S)-1-acetyloxy-3-methoxy-3-oxidanylidene-2-(thiophen-2-ylmethyl)propyl]-2-butyl-1H-imidazol-3-ium-3-yl]methyl]benzoate Openeye Name: 4-[[4-[(1R,2S)-1-acetoxy-3-methoxy-3-oxo-2-(2-thienylmethyl)propyl]-2-butyl-1H-imidazol-3-ium-3-yl]methyl]benzoate CAS Name: 4-[[4-[(1R,2S)-1-acetyloxy-3-methoxy-3-oxo-2-(thiophen-2-ylmethyl)propyl]-2-butyl-1H-imidazol-3-ium-3-yl]methyl]benzoate IUPAC Name: 4-[[4-[(1R,2S)-1-acetyloxy-3-methoxy-3-oxo-2-(thiophen-2-ylmethyl)propyl]-2-butyl-1H-imidazol-3-ium-3-yl]methyl]benzoate Traditional Name: 4-[[4-[(1R,2S)-1-acetoxy-3-keto-3-methoxy-2-(2-thenyl)propyl]-2-butyl-1H-imidazol-3-ium-3-yl]methyl]benzoate Formula: C26H30N2O6S MolecularWeight: 498.5912

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C26H30N2O6S/c1-4-5-8-23-27-15-22(28(23)16-18-9-11-19(12-10-18)25(30)31)24(34-17(2)29)21(26(32)33-3)14-20-7-6-13-35-20/h6-7,9-13,15,21,24H,4-5,8,14,16H2,1-3H3,(H,30,31)/t21-,24+/m0/s1