[2-butyl-3-[(4-carboxyphenyl)methyl]-1H-imidazol-3-ium-4-yl]-oxidanyl-methanesulfonate

Systemtic Name: [2-butyl-3-[(4-carboxyphenyl)methyl]-1H-imidazol-3-ium-4-yl]-oxidanyl-methanesulfonate Openeye Name: [2-butyl-3-[(4-carboxyphenyl)methyl]-1H-imidazol-3-ium-4-yl]-hydroxy-methanesulfonate CAS Name: [2-butyl-3-[(4-carboxyphenyl)methyl]-1H-imidazol-3-ium-4-yl]-hydroxymethanesulfonate IUPAC Name: [2-butyl-3-[(4-carboxyphenyl)methyl]-1H-imidazol-3-ium-4-yl]-hydroxymethanesulfonate Traditional Name: [2-butyl-3-(4-carboxybenzyl)-1H-imidazol-3-ium-4-yl]-hydroxy-methanesulfonate Formula: C16H20N2O6S MolecularWeight: 368.4048

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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)