(E)-but-2-enedioate; [1-(4-fluorophenyl)-3-(6-iodanylnaphthalen-1-yl)propyl]-methyl-azanium

Systemtic Name: (E)-but-2-enedioate; [1-(4-fluorophenyl)-3-(6-iodanylnaphthalen-1-yl)propyl]-methyl-azanium Openeye Name: (E)-but-2-enedioate; [1-(4-fluorophenyl)-3-(6-iodo-1-naphthyl)propyl]-methyl-ammonium CAS Name: (E)-2-butenedioate; [1-(4-fluorophenyl)-3-(6-iodo-1-naphthalenyl)propyl]-methylammonium IUPAC Name: (E)-but-2-enedioate; [1-(4-fluorophenyl)-3-(6-iodonaphthalen-1-yl)propyl]-methylazanium Traditional Name: [1-(4-fluorophenyl)-3-(6-iodo-1-naphthyl)propyl]-methyl-ammonium fumarate Formula: C44H42F2I2N2O4 MolecularWeight: 954.621026

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Descriptors Computed from Structure

Canonical SMILES:

C[NH2+]C(CCC1=CC=CC2=C1C=CC(=C2)I)C3=CC=C(C=C3)F.C[NH2+]C(CCC1=CC=CC2=C1C=CC(=C2)I)C3=CC=C(C=C3)F.C(=CC(=O)[O-])C(=O)[O-]

Isomeric SMILES

C[NH2+]C(CCC1=CC=CC2=C1C=CC(=C2)I)C3=CC=C(C=C3)F.C[NH2+]C(CCC1=CC=CC2=C1C=CC(=C2)I)C3=CC=C(C=C3)F.C(=C/C(=O)[O-])\C(=O)[O-]

InChI

InChI=1S/2C20H19FIN.C4H4O4/c2*1-23-20(15-5-8-17(21)9-6-15)12-7-14-3-2-4-16-13-18(22)10-11-19(14)16;5-3(6)1-2-4(7)8/h2*2-6,8-11,13,20,23H,7,12H2,1H3;1-2H,(H,5,6)(H,7,8)/b;;2-1+