sodium 2-(6-carboxylato-3-methoxy-2-oxidanyl-phenyl)-6-[2-(dimethylazaniumyl)ethyl]-4-methoxy-3-oxidanyl-benzoate

Systemtic Name: sodium 2-(6-carboxylato-3-methoxy-2-oxidanyl-phenyl)-6-[2-(dimethylazaniumyl)ethyl]-4-methoxy-3-oxidanyl-benzoate Openeye Name: sodium 2-(6-carboxylato-2-hydroxy-3-methoxy-phenyl)-6-[2-(dimethylammonio)ethyl]-3-hydroxy-4-methoxy-benzoate CAS Name: sodium 2-(6-carboxylato-2-hydroxy-3-methoxyphenyl)-6-[2-(dimethylammonio)ethyl]-3-hydroxy-4-methoxybenzoate IUPAC Name: sodium 2-(6-carboxylato-2-hydroxy-3-methoxyphenyl)-6-[2-(dimethylazaniumyl)ethyl]-3-hydroxy-4-methoxybenzoate Traditional Name: sodium 2-(6-carboxylato-2-hydroxy-3-methoxy-phenyl)-6-[2-(dimethylammonio)ethyl]-3-hydroxy-4-methoxy-benzoate Formula: C20H22NNaO8 MolecularWeight: 427.38035

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C[NH+](C)CCC1=CC(=C(C(=C1C(=O)[O-])C2=C(C=CC(=C2O)OC)C(=O)[O-])O)OC.[Na+]

Isomeric SMILES

C[NH+](C)CCC1=CC(=C(C(=C1C(=O)[O-])C2=C(C=CC(=C2O)OC)C(=O)[O-])O)OC.[Na+]

InChI

InChI=1S/C20H23NO8.Na/c1-21(2)8-7-10-9-13(29-4)18(23)16(14(10)20(26)27)15-11(19(24)25)5-6-12(28-3)17(15)22;/h5-6,9,22-23H,7-8H2,1-4H3,(H,24,25)(H,26,27);/q;+1/p-1