1-[(2,6-dichlorophenyl)methyl]-2-methyl-3-(12,12,13,13,14,14,15,15,16,16,17,17,17-tridecafluoroheptadecyl)imidazol-1-ium

C28H32Cl2F13N2+ — CID 164834558

IUPAC1-[(2,6-dichlorophenyl)methyl]-2-methyl-3-(12,12,13,13,14,14,15,15,16,16,17,17,17-tridecafluoroheptadecyl)imidazol-1-ium
SMILESCc1n(CCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc[n+]1Cc1c(Cl)cccc1Cl
InChIInChI=1S/C28H32Cl2F13N2/c1-19-44(16-17-45(19)18-20-21(29)12-11-13-22(20)30)15-10-8-6-4-2-3-5-7-9-14-23(31,32)24(33,34)25(35,36)26(37,38)27(39,40)28(41,42)43/h11-13,16-17H,2-10,14-15,18H2,1H3/q+1
InChIKeyVIEQNOZHFMAYNY-UHFFFAOYSA-N
MW714.46 g/mol
LogP11.08
Rot. Bonds18

About 1-[(2,6-dichlorophenyl)methyl]-2-methyl-3-(12,12,13,13,14,14,15,15,16,16,17,17,17-tridecafluoroheptadecyl)imidazol-1-ium

1-[(2,6-dichlorophenyl)methyl]-2-methyl-3-(12,12,13,13,14,14,15,15,16,16,17,17,17-tridecafluoroheptadecyl)imidazol-1-ium (PubChem CID 164834558) has the molecular formula C28H32Cl2F13N2+ and a molecular weight of 714.46 g/mol. Its IUPAC name is 1-[(2,6-dichlorophenyl)methyl]-2-methyl-3-(12,12,13,13,14,14,15,15,16,16,17,17,17-tridecafluoroheptadecyl)imidazol-1-ium.

Molecular Properties

Compound Name1-[(2,6-dichlorophenyl)methyl]-2-methyl-3-(12,12,13,13,14,14,15,15,16,16,17,17,17-tridecafluoroheptadecyl)imidazol-1-ium
PubChem CID164834558
Molecular FormulaC28H32Cl2F13N2+
Molecular Weight714.46 g/mol
Exact Mass713.17
IUPAC Name1-[(2,6-dichlorophenyl)methyl]-2-methyl-3-(12,12,13,13,14,14,15,15,16,16,17,17,17-tridecafluoroheptadecyl)imidazol-1-ium
SMILESCc1n(CCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc[n+]1Cc1c(Cl)cccc1Cl
InChIInChI=1S/C28H32Cl2F13N2/c1-19-44(16-17-45(19)18-20-21(29)12-11-13-22(20)30)15-10-8-6-4-2-3-5-7-9-14-23(31,32)24(33,34)25(35,36)26(37,38)27(39,40)28(41,42)43/h11-13,16-17H,2-10,14-15,18H2,1H3/q+1
InChIKeyVIEQNOZHFMAYNY-UHFFFAOYSA-N
XLogP11.08
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.46
LogP ≤ 511.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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'}

Analyze 1-[(2,6-dichlorophenyl)methyl]-2-methyl-3-(12,12,13,13,14,14,15,15,16,16,17,17,17-tridecafluoroheptadecyl)imidazol-1-ium with MolForge

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Related Compounds

2-cyclopropyl-1-[(2,6-dichlorophenyl)methyl]-3-(12,12,13,13,14,14,15,15,16,16,16-undecafluorohexadecyl)imidazol-1-ium chloride
CID 167569046
1-[(2,6-dichlorophenyl)methyl]-3-(12,12,13,13,14,14,15,15,16,16,16-undecafluorohexadecyl)imidazol-1-ium chloride
CID 167685912
1-[(2-chloro-6-fluorophenyl)methyl]-3-(12,12,13,13,14,14,15,15,16,16,16-undecafluorohexadecyl)imidazol-1-ium
CID 164834574
1-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-(2,2,4,4-tetramethylpentyl)imidazol-1-ium
CID 174269412
1-ethyl-3-[(2-fluoro-6-methylphenyl)methyl]-2-methylimidazol-3-ium
CID 174270174
1-butyl-3-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)imidazol-3-ium
CID 102097482
1-decyl-3-hexyl-2-methylimidazol-1-ium
CID 87806620
1-dodecyl-2-methyl-3-tridecylimidazol-3-ium
CID 87811515
2-methyl-1-nonadecyl-3-tetradecylimidazol-1-ium
CID 87896798
1-heptadecyl-3-hexadecyl-2-methylimidazol-1-ium
CID 87809654
1-methyl-3-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)imidazol-1-ium iodide
CID 87280069
2-methyl-1-propyl-3-[[3-(trifluoromethyl)phenyl]methyl]imidazol-3-ium bromide
CID 158626766

Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-dichlorophenyl)methyl]-2-methyl-3-(12,12,13,13,14,14,15,15,16,16,17,17,17-tridecafluoroheptadecyl)imidazol-1-ium?
The IUPAC name of 1-[(2,6-dichlorophenyl)methyl]-2-methyl-3-(12,12,13,13,14,14,15,15,16,16,17,17,17-tridecafluoroheptadecyl)imidazol-1-ium (CID 164834558) is 1-[(2,6-dichlorophenyl)methyl]-2-methyl-3-(12,12,13,13,14,14,15,15,16,16,17,17,17-tridecafluoroheptadecyl)imidazol-1-ium.
What is the SMILES notation for 1-[(2,6-dichlorophenyl)methyl]-2-methyl-3-(12,12,13,13,14,14,15,15,16,16,17,17,17-tridecafluoroheptadecyl)imidazol-1-ium?
The canonical SMILES for 1-[(2,6-dichlorophenyl)methyl]-2-methyl-3-(12,12,13,13,14,14,15,15,16,16,17,17,17-tridecafluoroheptadecyl)imidazol-1-ium is Cc1n(CCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc[n+]1Cc1c(Cl)cccc1Cl.
What is the InChIKey of 1-[(2,6-dichlorophenyl)methyl]-2-methyl-3-(12,12,13,13,14,14,15,15,16,16,17,17,17-tridecafluoroheptadecyl)imidazol-1-ium?
The InChIKey is VIEQNOZHFMAYNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32Cl2F13N2/c1-19-44(16-17-45(19)18-20-21(29)12-11-13-22(20)30)15-10-8-6-4-2-3-5-7-9-14-23(31,32)24(33,34)25(35,36)26(37,38)27(39,40)28(41,42)43/h11-13,16-17H,2-10,14-15,18H2,1H3/q+1.
What are the key properties of 1-[(2,6-dichlorophenyl)methyl]-2-methyl-3-(12,12,13,13,14,14,15,15,16,16,17,17,17-tridecafluoroheptadecyl)imidazol-1-ium?
1-[(2,6-dichlorophenyl)methyl]-2-methyl-3-(12,12,13,13,14,14,15,15,16,16,17,17,17-tridecafluoroheptadecyl)imidazol-1-ium has a molecular weight of 714.46 g/mol, XLogP of 11.08, 18 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]-2-methyl-3-(12,12,13,13,14,14,15,15,16,16,17,17,17-tridecafluoroheptadecyl)imidazol-1-ium is sourced from PubChem (CID 164834558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).