ethanedioate; [1-(2-ethylphenyl)-5-[3-(trifluoromethyl)naphthalen-1-yl]pentyl]-methyl-azanium

Systemtic Name: ethanedioate; [1-(2-ethylphenyl)-5-[3-(trifluoromethyl)naphthalen-1-yl]pentyl]-methyl-azanium Openeye Name: [1-(2-ethylphenyl)-5-[3-(trifluoromethyl)-1-naphthyl]pentyl]-methyl-ammonium; oxalate CAS Name: [1-(2-ethylphenyl)-5-[3-(trifluoromethyl)-1-naphthalenyl]pentyl]-methylammonium; oxalate IUPAC Name: [1-(2-ethylphenyl)-5-[3-(trifluoromethyl)naphthalen-1-yl]pentyl]-methylazanium; oxalate Traditional Name: [1-(2-ethylphenyl)-5-[3-(trifluoromethyl)-1-naphthyl]pentyl]-methyl-ammonium; oxalate Formula: C52H58F6N2O4 MolecularWeight: 889.018339

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC=CC=C1C(CCCCC2=CC(=CC3=CC=CC=C32)C(F)(F)F)[NH2+]C.CCC1=CC=CC=C1C(CCCCC2=CC(=CC3=CC=CC=C32)C(F)(F)F)[NH2+]C.C(=O)(C(=O)[O-])[O-]

Isomeric SMILES

CCC1=CC=CC=C1C(CCCCC2=CC(=CC3=CC=CC=C32)C(F)(F)F)[NH2+]C.CCC1=CC=CC=C1C(CCCCC2=CC(=CC3=CC=CC=C32)C(F)(F)F)[NH2+]C.C(=O)(C(=O)[O-])[O-]

InChI

InChI=1S/2C25H28F3N.C2H2O4/c2*1-3-18-10-4-8-14-23(18)24(29-2)15-9-6-12-20-17-21(25(26,27)28)16-19-11-5-7-13-22(19)20;3-1(4)2(5)6/h2*4-5,7-8,10-11,13-14,16-17,24,29H,3,6,9,12,15H2,1-2H3;(H,3,4)(H,5,6)