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

Systemtic Name: benzene-1,2,4-tricarboxylate; 2-(2-undecyl-1H-imidazol-1-ium-1-yl)propanenitrile Openeye Name: benzene-1,2,4-tricarboxylate; 2-(2-undecyl-1H-imidazol-1-ium-1-yl)propanenitrile CAS Name: benzene-1,2,4-tricarboxylate; 2-(2-undecyl-1H-imidazol-1-ium-1-yl)propanenitrile IUPAC Name: benzene-1,2,4-tricarboxylate; 2-(2-undecyl-1H-imidazol-1-ium-1-yl)propanenitrile Traditional Name: benzene-1,2,4-tricarboxylate; 2-(2-undecyl-1H-imidazol-1-ium-1-yl)propionitrile Formula: C60H93N9O6 MolecularWeight: 1036.43712

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCC1=NC=C[NH+]1C(C)C#N.CCCCCCCCCCCC1=NC=C[NH+]1C(C)C#N.CCCCCCCCCCCC1=NC=C[NH+]1C(C)C#N.C1=CC(=C(C=C1C(=O)[O-])C(=O)[O-])C(=O)[O-]

Isomeric SMILES

CCCCCCCCCCCC1=NC=C[NH+]1C(C)C#N.CCCCCCCCCCCC1=NC=C[NH+]1C(C)C#N.CCCCCCCCCCCC1=NC=C[NH+]1C(C)C#N.C1=CC(=C(C=C1C(=O)[O-])C(=O)[O-])C(=O)[O-]

InChI

InChI=1S/3C17H29N3.C9H6O6/c3*1-3-4-5-6-7-8-9-10-11-12-17-19-13-14-20(17)16(2)15-18;10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h3*13-14,16H,3-12H2,1-2H3;1-3H,(H,10,11)(H,12,13)(H,14,15)