ethanedioate; ethylbenzene; [[2-formamido-3,5-bis(trifluoromethyl)phenyl]-oxidanyl-methyl]-methyl-azanium

Systemtic Name: ethanedioate; ethylbenzene; [[2-formamido-3,5-bis(trifluoromethyl)phenyl]-oxidanyl-methyl]-methyl-azanium Openeye Name: ethylbenzene; [[2-formamido-3,5-bis(trifluoromethyl)phenyl]-hydroxy-methyl]-methyl-ammonium; oxalate CAS Name: ethylbenzene; [[2-formamido-3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]-methylammonium; oxalate IUPAC Name: ethylbenzene; [[2-formamido-3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]-methylazanium; oxalate Traditional Name: ethylbenzene; [[2-formamido-3,5-bis(trifluoromethyl)phenyl]-hydroxy-methyl]-methyl-ammonium; oxalate Formula: C32H32F12N4O8 MolecularWeight: 828.599318

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC=CC=C1.C[NH2+]C(C1=C(C(=CC(=C1)C(F)(F)F)C(F)(F)F)NC=O)O.C[NH2+]C(C1=C(C(=CC(=C1)C(F)(F)F)C(F)(F)F)NC=O)O.C(=O)(C(=O)[O-])[O-]

Isomeric SMILES

CCC1=CC=CC=C1.C[NH2+]C(C1=C(C(=CC(=C1)C(F)(F)F)C(F)(F)F)NC=O)O.C[NH2+]C(C1=C(C(=CC(=C1)C(F)(F)F)C(F)(F)F)NC=O)O.C(=O)(C(=O)[O-])[O-]

InChI

InChI=1S/2C11H10F6N2O2.C8H10.C2H2O4/c2*1-18-9(21)6-2-5(10(12,13)14)3-7(11(15,16)17)8(6)19-4-20;1-2-8-6-4-3-5-7-8;3-1(4)2(5)6/h2*2-4,9,18,21H,1H3,(H,19,20);3-7H,2H2,1H3;(H,3,4)(H,5,6)