(3,3-dimethyl-1-oxidanyl-2,4-dihydro-1H-acridin-9-yl)-hexadecyl-azanium; (E)-4-oxidanyl-4-oxidanylidene-but-2-enoate

Systemtic Name: (3,3-dimethyl-1-oxidanyl-2,4-dihydro-1H-acridin-9-yl)-hexadecyl-azanium; (E)-4-oxidanyl-4-oxidanylidene-but-2-enoate Openeye Name: hexadecyl-(1-hydroxy-3,3-dimethyl-2,4-dihydro-1H-acridin-9-yl)ammonium; (E)-4-hydroxy-4-oxo-but-2-enoate CAS Name: hexadecyl-(1-hydroxy-3,3-dimethyl-2,4-dihydro-1H-acridin-9-yl)ammonium; (E)-4-hydroxy-4-oxo-2-butenoate IUPAC Name: hexadecyl-(1-hydroxy-3,3-dimethyl-2,4-dihydro-1H-acridin-9-yl)azanium; (E)-4-hydroxy-4-oxobut-2-enoate Traditional Name: cetyl-(1-hydroxy-3,3-dimethyl-2,4-dihydro-1H-acridin-9-yl)ammonium; (E)-4-hydroxy-4-keto-but-2-enoate Formula: C35H54N2O5 MolecularWeight: 582.81366

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCC[NH2+]C1=C2C(CC(CC2=NC3=CC=CC=C31)(C)C)O.C(=CC(=O)[O-])C(=O)O

Isomeric SMILES

CCCCCCCCCCCCCCCC[NH2+]C1=C2C(CC(CC2=NC3=CC=CC=C31)(C)C)O.C(=C/C(=O)[O-])\C(=O)O

InChI

InChI=1S/C31H50N2O.C4H4O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-32-30-25-20-17-18-21-26(25)33-27-23-31(2,3)24-28(34)29(27)30;5-3(6)1-2-4(7)8/h17-18,20-21,28,34H,4-16,19,22-24H2,1-3H3,(H,32,33);1-2H,(H,5,6)(H,7,8)/b;2-1+