4-[[2-butyl-4-[(E)-3-oxidanyl-3-oxidanylidene-2-(thiophen-2-ylmethyl)prop-1-enyl]-1H-imidazol-3-ium-3-yl]methyl]benzoic acid

Systemtic Name: 4-[[2-butyl-4-[(E)-3-oxidanyl-3-oxidanylidene-2-(thiophen-2-ylmethyl)prop-1-enyl]-1H-imidazol-3-ium-3-yl]methyl]benzoic acid Openeye Name: 4-[[2-butyl-4-[(E)-3-hydroxy-3-oxo-2-(2-thienylmethyl)prop-1-enyl]-1H-imidazol-3-ium-3-yl]methyl]benzoic acid CAS Name: 4-[[2-butyl-4-[(E)-3-hydroxy-3-oxo-2-(thiophen-2-ylmethyl)prop-1-enyl]-1H-imidazol-3-ium-3-yl]methyl]benzoic acid IUPAC Name: 4-[[2-butyl-4-[(E)-3-hydroxy-3-oxo-2-(thiophen-2-ylmethyl)prop-1-enyl]-1H-imidazol-3-ium-3-yl]methyl]benzoic acid Traditional Name: 4-[[2-butyl-4-[(E)-3-hydroxy-3-keto-2-(2-thenyl)prop-1-enyl]-1H-imidazol-3-ium-3-yl]methyl]benzoic acid Formula: C23H25N2O4S+ MolecularWeight: 425.5206

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C23H24N2O4S/c1-2-3-6-21-24-14-19(12-18(23(28)29)13-20-5-4-11-30-20)25(21)15-16-7-9-17(10-8-16)22(26)27/h4-5,7-12,14H,2-3,6,13,15H2,1H3,(H2,26,27,28,29)/p+1/b18-12+