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

Systemtic Name: benzene-1,2,4-tricarboxylate; 3-(2-ethyl-4-methyl-1H-imidazol-1-ium-1-yl)propanenitrile Openeye Name: benzene-1,2,4-tricarboxylate; 3-(2-ethyl-4-methyl-1H-imidazol-1-ium-1-yl)propanenitrile CAS Name: benzene-1,2,4-tricarboxylate; 3-(2-ethyl-4-methyl-1H-imidazol-1-ium-1-yl)propanenitrile IUPAC Name: benzene-1,2,4-tricarboxylate; 3-(2-ethyl-4-methyl-1H-imidazol-1-ium-1-yl)propanenitrile Traditional Name: benzene-1,2,4-tricarboxylate; 3-(2-ethyl-4-methyl-1H-imidazol-1-ium-1-yl)propionitrile Formula: C36H45N9O6 MolecularWeight: 699.7992

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=NC(=C[NH+]1CCC#N)C.CCC1=NC(=C[NH+]1CCC#N)C.CCC1=NC(=C[NH+]1CCC#N)C.C1=CC(=C(C=C1C(=O)[O-])C(=O)[O-])C(=O)[O-]

Isomeric SMILES

CCC1=NC(=C[NH+]1CCC#N)C.CCC1=NC(=C[NH+]1CCC#N)C.CCC1=NC(=C[NH+]1CCC#N)C.C1=CC(=C(C=C1C(=O)[O-])C(=O)[O-])C(=O)[O-]

InChI

InChI=1S/3C9H13N3.C9H6O6/c3*1-3-9-11-8(2)7-12(9)6-4-5-10;10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h3*7H,3-4,6H2,1-2H3;1-3H,(H,10,11)(H,12,13)(H,14,15)