(C-azaniumylcarbonimidoyl)-[2-[(4-methylphenyl)-phenyl-methoxy]ethyl]azanium; (E)-but-2-enedioate

Systemtic Name: (C-azaniumylcarbonimidoyl)-[2-[(4-methylphenyl)-phenyl-methoxy]ethyl]azanium; (E)-but-2-enedioate Openeye Name: (azaniumylcarbonimidoyl)-[2-[phenyl(p-tolyl)methoxy]ethyl]ammonium; (E)-but-2-enedioate CAS Name: [ammonio(imino)methyl]-[2-[(4-methylphenyl)-phenylmethoxy]ethyl]ammonium; (E)-2-butenedioate IUPAC Name: (C-azaniumylcarbonimidoyl)-[2-[(4-methylphenyl)-phenylmethoxy]ethyl]azanium; (E)-but-2-enedioate Traditional Name: (ammoniocarbonimidoyl)-[2-[phenyl(p-tolyl)methoxy]ethyl]ammonium fumarate Formula: C21H25N3O5 MolecularWeight: 399.4403

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C(C2=CC=CC=C2)OCC[NH2+]C(=N)[NH3+].C(=CC(=O)[O-])C(=O)[O-]

Isomeric SMILES

CC1=CC=C(C=C1)C(C2=CC=CC=C2)OCC[NH2+]C(=N)[NH3+].C(=C/C(=O)[O-])\C(=O)[O-]

InChI

InChI=1S/C17H21N3O.C4H4O4/c1-13-7-9-15(10-8-13)16(14-5-3-2-4-6-14)21-12-11-20-17(18)19;5-3(6)1-2-4(7)8/h2-10,16H,11-12H2,1H3,(H4,18,19,20);1-2H,(H,5,6)(H,7,8)/b;2-1+