1-[(2,6-dichlorophenyl)methyl]-3-(12,12,13,13,14,14,15,15,16,16,16-undecafluorohexadecyl)imidazol-1-ium chloride

C26H30Cl3F11N2 — CID 167685912

About 1-[(2,6-dichlorophenyl)methyl]-3-(12,12,13,13,14,14,15,15,16,16,16-undecafluorohexadecyl)imidazol-1-ium chloride

1-[(2,6-dichlorophenyl)methyl]-3-(12,12,13,13,14,14,15,15,16,16,16-undecafluorohexadecyl)imidazol-1-ium chloride (PubChem CID 167685912) has the molecular formula C26H30Cl3F11N2 and a molecular weight of 685.88 g/mol. Its IUPAC name is 1-[(2,6-dichlorophenyl)methyl]-3-(12,12,13,13,14,14,15,15,16,16,16-undecafluorohexadecyl)imidazol-1-ium chloride.

Molecular Properties

• Compound Name: 1-[(2,6-dichlorophenyl)methyl]-3-(12,12,13,13,14,14,15,15,16,16,16-undecafluorohexadecyl)imidazol-1-ium chloride
• PubChem CID: 167685912
• Molecular Formula: C26H30Cl3F11N2
• Molecular Weight: 685.88 g/mol
• Exact Mass: 684.13
• IUPAC Name: 1-[(2,6-dichlorophenyl)methyl]-3-(12,12,13,13,14,14,15,15,16,16,16-undecafluorohexadecyl)imidazol-1-ium chloride
• SMILES: FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCCCCCCCCCn1cc[n+](Cc2c(Cl)cccc2Cl)c1.[Cl-]
• InChI: InChI=1S/C26H30Cl2F11N2.ClH/c27-20-11-10-12-21(28)19(20)17-41-16-15-40(18-41)14-9-7-5-3-1-2-4-6-8-13-22(29,30)23(31,32)24(33,34)25(35,36)26(37,38)39;/h10-12,15-16,18H,1-9,13-14,17H2;1H/q+1;/p-1
• InChIKey: QWIMLGKHHAFCTR-UHFFFAOYSA-M
• XLogP: 7.14
• TPSA: 8.81 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 17
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.88
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-dichlorophenyl)methyl]-3-(12,12,13,13,14,14,15,15,16,16,16-undecafluorohexadecyl)imidazol-1-ium chloride?

The IUPAC name of 1-[(2,6-dichlorophenyl)methyl]-3-(12,12,13,13,14,14,15,15,16,16,16-undecafluorohexadecyl)imidazol-1-ium chloride (CID 167685912) is 1-[(2,6-dichlorophenyl)methyl]-3-(12,12,13,13,14,14,15,15,16,16,16-undecafluorohexadecyl)imidazol-1-ium chloride.

What is the SMILES notation for 1-[(2,6-dichlorophenyl)methyl]-3-(12,12,13,13,14,14,15,15,16,16,16-undecafluorohexadecyl)imidazol-1-ium chloride?

The canonical SMILES for 1-[(2,6-dichlorophenyl)methyl]-3-(12,12,13,13,14,14,15,15,16,16,16-undecafluorohexadecyl)imidazol-1-ium chloride is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCCCCCCCCCn1cc[n+](Cc2c(Cl)cccc2Cl)c1.[Cl-].

What is the InChIKey of 1-[(2,6-dichlorophenyl)methyl]-3-(12,12,13,13,14,14,15,15,16,16,16-undecafluorohexadecyl)imidazol-1-ium chloride?

The InChIKey is QWIMLGKHHAFCTR-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H30Cl2F11N2.ClH/c27-20-11-10-12-21(28)19(20)17-41-16-15-40(18-41)14-9-7-5-3-1-2-4-6-8-13-22(29,30)23(31,32)24(33,34)25(35,36)26(37,38)39;/h10-12,15-16,18H,1-9,13-14,17H2;1H/q+1;/p-1.

What are the key properties of 1-[(2,6-dichlorophenyl)methyl]-3-(12,12,13,13,14,14,15,15,16,16,16-undecafluorohexadecyl)imidazol-1-ium chloride?

1-[(2,6-dichlorophenyl)methyl]-3-(12,12,13,13,14,14,15,15,16,16,16-undecafluorohexadecyl)imidazol-1-ium chloride has a molecular weight of 685.88 g/mol, XLogP of 7.14, 17 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2,6-dichlorophenyl)methyl]-3-(12,12,13,13,14,14,15,15,16,16,16-undecafluorohexadecyl)imidazol-1-ium chloride is sourced from PubChem (CID 167685912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).