2-cyano-3-[2,4,6-tris(oxidanyl)phenyl]propanoate; dicyclohexylazanium

Systemtic Name: 2-cyano-3-[2,4,6-tris(oxidanyl)phenyl]propanoate; dicyclohexylazanium Openeye Name: 2-cyano-3-(2,4,6-trihydroxyphenyl)propanoate; dicyclohexylammonium CAS Name: 2-cyano-3-(2,4,6-trihydroxyphenyl)propanoate; dicyclohexylammonium IUPAC Name: 2-cyano-3-(2,4,6-trihydroxyphenyl)propanoate; dicyclohexylazanium Traditional Name: 2-cyano-3-(2,4,6-trihydroxyphenyl)propionate; dicyclohexylammonium Formula: C22H32N2O5 MolecularWeight: 404.49988

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC(CC1)[NH2+]C2CCCCC2.C1=C(C=C(C(=C1O)CC(C#N)C(=O)[O-])O)O

Isomeric SMILES

C1CCC(CC1)[NH2+]C2CCCCC2.C1=C(C=C(C(=C1O)CC(C#N)C(=O)[O-])O)O

InChI

InChI=1S/C12H23N.C10H9NO5/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;11-4-5(10(15)16)1-7-8(13)2-6(12)3-9(7)14/h11-13H,1-10H2;2-3,5,12-14H,1H2,(H,15,16)