4-[[2-butyl-4-[oxidanyl(sulfo)methyl]-1H-imidazol-3-ium-3-yl]methyl]benzoic acid

Systemtic Name: 4-[[2-butyl-4-[oxidanyl(sulfo)methyl]-1H-imidazol-3-ium-3-yl]methyl]benzoic acid Openeye Name: 4-[[2-butyl-4-[hydroxy(sulfo)methyl]-1H-imidazol-3-ium-3-yl]methyl]benzoic acid CAS Name: 4-[[2-butyl-4-[hydroxy(sulfo)methyl]-1H-imidazol-3-ium-3-yl]methyl]benzoic acid IUPAC Name: 4-[[2-butyl-4-[hydroxy(sulfo)methyl]-1H-imidazol-3-ium-3-yl]methyl]benzoic acid Traditional Name: 4-[[2-butyl-4-[hydroxy(sulfo)methyl]-1H-imidazol-3-ium-3-yl]methyl]benzoic acid Formula: C16H21N2O6S+ MolecularWeight: 369.41274

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=[N+](C(=CN1)C(O)S(=O)(=O)O)CC2=CC=C(C=C2)C(=O)O

Isomeric SMILES

CCCCC1=[N+](C(=CN1)C(O)S(=O)(=O)O)CC2=CC=C(C=C2)C(=O)O

InChI

InChI=1S/C16H20N2O6S/c1-2-3-4-14-17-9-13(16(21)25(22,23)24)18(14)10-11-5-7-12(8-6-11)15(19)20/h5-9,16,21H,2-4,10H2,1H3,(H2,19,20,22,23,24)/p+1