benzene-1,2,4-tricarboxylate;tris(2-(2-undecyl-4,5-dihydro-1H-imidazol-1-ium-1-yl)propanenitrile)

C60H99N9O6 — CID 141054367

About benzene-1,2,4-tricarboxylate;tris(2-(2-undecyl-4,5-dihydro-1H-imidazol-1-ium-1-yl)propanenitrile)

benzene-1,2,4-tricarboxylate;tris(2-(2-undecyl-4,5-dihydro-1H-imidazol-1-ium-1-yl)propanenitrile) (PubChem CID 141054367) has the molecular formula C60H99N9O6 and a molecular weight of 1042.51 g/mol. Its IUPAC name is benzene-1,2,4-tricarboxylate;tris(2-(2-undecyl-4,5-dihydro-1H-imidazol-1-ium-1-yl)propanenitrile).

Molecular Properties

• Compound Name: benzene-1,2,4-tricarboxylate;tris(2-(2-undecyl-4,5-dihydro-1H-imidazol-1-ium-1-yl)propanenitrile)
• PubChem CID: 141054367
• Molecular Formula: C60H99N9O6
• Molecular Weight: 1042.51 g/mol
• Exact Mass: 1041.77
• IUPAC Name: benzene-1,2,4-tricarboxylate;tris(2-(2-undecyl-4,5-dihydro-1H-imidazol-1-ium-1-yl)propanenitrile)
• SMILES: CCCCCCCCCCCC1=NCC[NH+]1C(C)C#N.CCCCCCCCCCCC1=NCC[NH+]1C(C)C#N.CCCCCCCCCCCC1=NCC[NH+]1C(C)C#N.O=C([O-])c1ccc(C(=O)[O-])c(C(=O)[O-])c1
• InChI: InChI=1S/3C17H31N3.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*16H,3-14H2,1-2H3;1-3H,(H,10,11)(H,12,13)(H,14,15)
• InChIKey: VTFDXEALTIBIBR-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 242.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 36
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1042.51
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzene-1,2,4-tricarboxylate;tris(2-(2-undecyl-4,5-dihydro-1H-imidazol-1-ium-1-yl)propanenitrile)?

The IUPAC name of benzene-1,2,4-tricarboxylate;tris(2-(2-undecyl-4,5-dihydro-1H-imidazol-1-ium-1-yl)propanenitrile) (CID 141054367) is benzene-1,2,4-tricarboxylate;tris(2-(2-undecyl-4,5-dihydro-1H-imidazol-1-ium-1-yl)propanenitrile).

What is the SMILES notation for benzene-1,2,4-tricarboxylate;tris(2-(2-undecyl-4,5-dihydro-1H-imidazol-1-ium-1-yl)propanenitrile)?

The canonical SMILES for benzene-1,2,4-tricarboxylate;tris(2-(2-undecyl-4,5-dihydro-1H-imidazol-1-ium-1-yl)propanenitrile) is CCCCCCCCCCCC1=NCC[NH+]1C(C)C#N.CCCCCCCCCCCC1=NCC[NH+]1C(C)C#N.CCCCCCCCCCCC1=NCC[NH+]1C(C)C#N.O=C([O-])c1ccc(C(=O)[O-])c(C(=O)[O-])c1.

What is the InChIKey of benzene-1,2,4-tricarboxylate;tris(2-(2-undecyl-4,5-dihydro-1H-imidazol-1-ium-1-yl)propanenitrile)?

The InChIKey is VTFDXEALTIBIBR-UHFFFAOYSA-N. The full InChI is InChI=1S/3C17H31N3.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*16H,3-14H2,1-2H3;1-3H,(H,10,11)(H,12,13)(H,14,15).

What are the key properties of benzene-1,2,4-tricarboxylate;tris(2-(2-undecyl-4,5-dihydro-1H-imidazol-1-ium-1-yl)propanenitrile)?

benzene-1,2,4-tricarboxylate;tris(2-(2-undecyl-4,5-dihydro-1H-imidazol-1-ium-1-yl)propanenitrile) has a molecular weight of 1042.51 g/mol, XLogP of 6.13, 36 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for benzene-1,2,4-tricarboxylate;tris(2-(2-undecyl-4,5-dihydro-1H-imidazol-1-ium-1-yl)propanenitrile) is sourced from PubChem (CID 141054367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).