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

Systemtic Name: benzene-1,2,4-tricarboxylate; 2-(2-methyl-1H-imidazol-1-ium-1-yl)propanenitrile Openeye Name: benzene-1,2,4-tricarboxylate; 2-(2-methyl-1H-imidazol-1-ium-1-yl)propanenitrile CAS Name: benzene-1,2,4-tricarboxylate; 2-(2-methyl-1H-imidazol-1-ium-1-yl)propanenitrile IUPAC Name: benzene-1,2,4-tricarboxylate; 2-(2-methyl-1H-imidazol-1-ium-1-yl)propanenitrile Traditional Name: benzene-1,2,4-tricarboxylate; 2-(2-methyl-1H-imidazol-1-ium-1-yl)propionitrile Formula: C30H33N9O6 MolecularWeight: 615.63972

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NC=C[NH+]1C(C)C#N.CC1=NC=C[NH+]1C(C)C#N.CC1=NC=C[NH+]1C(C)C#N.C1=CC(=C(C=C1C(=O)[O-])C(=O)[O-])C(=O)[O-]

Isomeric SMILES

CC1=NC=C[NH+]1C(C)C#N.CC1=NC=C[NH+]1C(C)C#N.CC1=NC=C[NH+]1C(C)C#N.C1=CC(=C(C=C1C(=O)[O-])C(=O)[O-])C(=O)[O-]

InChI

InChI=1S/C9H6O6.3C7H9N3/c10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15;3*1-6(5-8)10-4-3-9-7(10)2/h1-3H,(H,10,11)(H,12,13)(H,14,15);3*3-4,6H,1-2H3