2-cyano-3-[4-(hexadecylamino)phenyl]-3-oxidanylidene-propanoate

Systemtic Name: 2-cyano-3-[4-(hexadecylamino)phenyl]-3-oxidanylidene-propanoate Openeye Name: 2-cyano-3-[4-(hexadecylamino)phenyl]-3-oxo-propanoate CAS Name: 2-cyano-3-[4-(hexadecylamino)phenyl]-3-oxopropanoate IUPAC Name: 2-cyano-3-[4-(hexadecylamino)phenyl]-3-oxopropanoate Traditional Name: 3-[4-(cetylamino)phenyl]-2-cyano-3-keto-propionate Formula: C26H39N2O3- MolecularWeight: 427.59946

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCNC1=CC=C(C=C1)C(=O)C(C#N)C(=O)[O-]

Isomeric SMILES

CCCCCCCCCCCCCCCCNC1=CC=C(C=C1)C(=O)C(C#N)C(=O)[O-]

InChI

InChI=1S/C26H40N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-28-23-18-16-22(17-19-23)25(29)24(21-27)26(30)31/h16-19,24,28H,2-15,20H2,1H3,(H,30,31)/p-1