ethanedioate; [[2-formamido-3,5-bis(trifluoromethyl)phenyl]-oxidanyl-methyl]-methyl-azanium; 1-phenylpropylbenzene

Systemtic Name: ethanedioate; [[2-formamido-3,5-bis(trifluoromethyl)phenyl]-oxidanyl-methyl]-methyl-azanium; 1-phenylpropylbenzene Openeye Name: [[2-formamido-3,5-bis(trifluoromethyl)phenyl]-hydroxy-methyl]-methyl-ammonium; oxalate; 1-phenylpropylbenzene CAS Name: [[2-formamido-3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]-methylammonium; oxalate; 1-phenylpropylbenzene IUPAC Name: [[2-formamido-3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]-methylazanium; oxalate; 1-phenylpropylbenzene Traditional Name: [[2-formamido-3,5-bis(trifluoromethyl)phenyl]-hydroxy-methyl]-methyl-ammonium; oxalate; 1-phenylpropylbenzene Formula: C39H38F12N4O8 MolecularWeight: 918.721858

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC(C1=CC=CC=C1)C2=CC=CC=C2.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

CCC(C1=CC=CC=C1)C2=CC=CC=C2.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/C15H16.2C11H10F6N2O2.C2H2O4/c1-2-15(13-9-5-3-6-10-13)14-11-7-4-8-12-14;2*1-18-9(21)6-2-5(10(12,13)14)3-7(11(15,16)17)8(6)19-4-20;3-1(4)2(5)6/h3-12,15H,2H2,1H3;2*2-4,9,18,21H,1H3,(H,19,20);(H,3,4)(H,5,6)