1-[2,6-di(propan-2-yl)phenyl]-3-(2,4,6-trimethoxyphenyl)-4,5-dihydroimidazol-1-ium hexafluorophosphate

C24H33F6N2O3P — CID 11504844

About 1-[2,6-di(propan-2-yl)phenyl]-3-(2,4,6-trimethoxyphenyl)-4,5-dihydroimidazol-1-ium hexafluorophosphate

1-[2,6-di(propan-2-yl)phenyl]-3-(2,4,6-trimethoxyphenyl)-4,5-dihydroimidazol-1-ium hexafluorophosphate (PubChem CID 11504844) has the molecular formula C24H33F6N2O3P and a molecular weight of 542.50 g/mol. Its IUPAC name is 1-[2,6-di(propan-2-yl)phenyl]-3-(2,4,6-trimethoxyphenyl)-4,5-dihydroimidazol-1-ium hexafluorophosphate.

Molecular Properties

• Compound Name: 1-[2,6-di(propan-2-yl)phenyl]-3-(2,4,6-trimethoxyphenyl)-4,5-dihydroimidazol-1-ium hexafluorophosphate
• PubChem CID: 11504844
• Molecular Formula: C24H33F6N2O3P
• Molecular Weight: 542.50 g/mol
• Exact Mass: 542.21
• IUPAC Name: 1-[2,6-di(propan-2-yl)phenyl]-3-(2,4,6-trimethoxyphenyl)-4,5-dihydroimidazol-1-ium hexafluorophosphate
• SMILES: COc1cc(OC)c(N2C=[N+](c3c(C(C)C)cccc3C(C)C)CC2)c(OC)c1.F[P-](F)(F)(F)(F)F
• InChI: InChI=1S/C24H33N2O3.F6P/c1-16(2)19-9-8-10-20(17(3)4)23(19)25-11-12-26(15-25)24-21(28-6)13-18(27-5)14-22(24)29-7;1-7(2,3,4,5)6/h8-10,13-17H,11-12H2,1-7H3;/q+1;-1
• InChIKey: FXZFZSNVCZTJQO-UHFFFAOYSA-N
• XLogP: 8.53
• TPSA: 33.94 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.50
LogP ≤ 5	8.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-(2,4,6-trimethoxyphenyl)-4,5-dihydroimidazol-1-ium hexafluorophosphate?

The IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-(2,4,6-trimethoxyphenyl)-4,5-dihydroimidazol-1-ium hexafluorophosphate (CID 11504844) is 1-[2,6-di(propan-2-yl)phenyl]-3-(2,4,6-trimethoxyphenyl)-4,5-dihydroimidazol-1-ium hexafluorophosphate.

What is the SMILES notation for 1-[2,6-di(propan-2-yl)phenyl]-3-(2,4,6-trimethoxyphenyl)-4,5-dihydroimidazol-1-ium hexafluorophosphate?

The canonical SMILES for 1-[2,6-di(propan-2-yl)phenyl]-3-(2,4,6-trimethoxyphenyl)-4,5-dihydroimidazol-1-ium hexafluorophosphate is COc1cc(OC)c(N2C=[N+](c3c(C(C)C)cccc3C(C)C)CC2)c(OC)c1.F[P-](F)(F)(F)(F)F.

What is the InChIKey of 1-[2,6-di(propan-2-yl)phenyl]-3-(2,4,6-trimethoxyphenyl)-4,5-dihydroimidazol-1-ium hexafluorophosphate?

The InChIKey is FXZFZSNVCZTJQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N2O3.F6P/c1-16(2)19-9-8-10-20(17(3)4)23(19)25-11-12-26(15-25)24-21(28-6)13-18(27-5)14-22(24)29-7;1-7(2,3,4,5)6/h8-10,13-17H,11-12H2,1-7H3;/q+1;-1.

What are the key properties of 1-[2,6-di(propan-2-yl)phenyl]-3-(2,4,6-trimethoxyphenyl)-4,5-dihydroimidazol-1-ium hexafluorophosphate?

1-[2,6-di(propan-2-yl)phenyl]-3-(2,4,6-trimethoxyphenyl)-4,5-dihydroimidazol-1-ium hexafluorophosphate has a molecular weight of 542.50 g/mol, XLogP of 8.53, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,6-di(propan-2-yl)phenyl]-3-(2,4,6-trimethoxyphenyl)-4,5-dihydroimidazol-1-ium hexafluorophosphate is sourced from PubChem (CID 11504844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).