(E)-but-2-enedioate; 1-(1H-imidazol-5-ylmethyl)-1-methyl-indol-1-ium-3-carboxylate

Systemtic Name: (E)-but-2-enedioate; 1-(1H-imidazol-5-ylmethyl)-1-methyl-indol-1-ium-3-carboxylate Openeye Name: (E)-but-2-enedioate; 1-(1H-imidazol-5-ylmethyl)-1-methyl-indol-1-ium-3-carboxylate CAS Name: (E)-2-butenedioate; 1-(1H-imidazol-5-ylmethyl)-1-methyl-3-indol-1-iumcarboxylate IUPAC Name: (E)-but-2-enedioate; 1-(1H-imidazol-5-ylmethyl)-1-methylindol-1-ium-3-carboxylate Traditional Name: 1-(1H-imidazol-5-ylmethyl)-1-methyl-indol-1-ium-3-carboxylate fumarate Formula: C18H15N3O6-2 MolecularWeight: 369.3282

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Descriptors Computed from Structure

Canonical SMILES:

C[N+]1(C=C(C2=CC=CC=C21)C(=O)[O-])CC3=CN=CN3.C(=CC(=O)[O-])C(=O)[O-]

Isomeric SMILES

C[N+]1(C=C(C2=CC=CC=C21)C(=O)[O-])CC3=CN=CN3.C(=C/C(=O)[O-])\C(=O)[O-]

InChI

InChI=1S/C14H13N3O2.C4H4O4/c1-17(7-10-6-15-9-16-10)8-12(14(18)19)11-4-2-3-5-13(11)17;5-3(6)1-2-4(7)8/h2-6,8-9H,7H2,1H3,(H-,15,16,18,19);1-2H,(H,5,6)(H,7,8)/p-2/b;2-1+