sodium 4-[[[3,4-bis(oxidanyl)phenyl]carbonylamino]methyl]cyclohexane-1-carboxylate

Systemtic Name: sodium 4-[[[3,4-bis(oxidanyl)phenyl]carbonylamino]methyl]cyclohexane-1-carboxylate Openeye Name: sodium 4-[[(3,4-dihydroxybenzoyl)amino]methyl]cyclohexanecarboxylate CAS Name: sodium 4-[[[(3,4-dihydroxyphenyl)-oxomethyl]amino]methyl]-1-cyclohexanecarboxylate IUPAC Name: sodium 4-[[(3,4-dihydroxybenzoyl)amino]methyl]cyclohexane-1-carboxylate Traditional Name: sodium 4-[(protocatechuoylamino)methyl]cyclohexanecarboxylate Formula: C15H18NNaO5 MolecularWeight: 315.29689

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(CCC1CNC(=O)C2=CC(=C(C=C2)O)O)C(=O)[O-].[Na+]

Isomeric SMILES

C1CC(CCC1CNC(=O)C2=CC(=C(C=C2)O)O)C(=O)[O-].[Na+]

InChI

InChI=1S/C15H19NO5.Na/c17-12-6-5-11(7-13(12)18)14(19)16-8-9-1-3-10(4-2-9)15(20)21;/h5-7,9-10,17-18H,1-4,8H2,(H,16,19)(H,20,21);/q;+1/p-1