benzene-1,2,4-tricarboxylate; 3-(2-phenyl-1H-imidazol-1-ium-1-yl)propanenitrile

Systemtic Name: benzene-1,2,4-tricarboxylate; 3-(2-phenyl-1H-imidazol-1-ium-1-yl)propanenitrile Openeye Name: benzene-1,2,4-tricarboxylate; 3-(2-phenyl-1H-imidazol-1-ium-1-yl)propanenitrile CAS Name: benzene-1,2,4-tricarboxylate; 3-(2-phenyl-1H-imidazol-1-ium-1-yl)propanenitrile IUPAC Name: benzene-1,2,4-tricarboxylate; 3-(2-phenyl-1H-imidazol-1-ium-1-yl)propanenitrile Traditional Name: benzene-1,2,4-tricarboxylate; 3-(2-phenyl-1H-imidazol-1-ium-1-yl)propionitrile Formula: C45H39N9O6 MolecularWeight: 801.84786

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)C2=NC=C[NH+]2CCC#N.C1=CC=C(C=C1)C2=NC=C[NH+]2CCC#N.C1=CC=C(C=C1)C2=NC=C[NH+]2CCC#N.C1=CC(=C(C=C1C(=O)[O-])C(=O)[O-])C(=O)[O-]

Isomeric SMILES

C1=CC=C(C=C1)C2=NC=C[NH+]2CCC#N.C1=CC=C(C=C1)C2=NC=C[NH+]2CCC#N.C1=CC=C(C=C1)C2=NC=C[NH+]2CCC#N.C1=CC(=C(C=C1C(=O)[O-])C(=O)[O-])C(=O)[O-]

InChI

InChI=1S/3C12H11N3.C9H6O6/c3*13-7-4-9-15-10-8-14-12(15)11-5-2-1-3-6-11;10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h3*1-3,5-6,8,10H,4,9H2;1-3H,(H,10,11)(H,12,13)(H,14,15)