1-benzyl-3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-tritriacontafluorohexadecyl)imidazol-1-ium

C26H10F33N2+ — CID 87213334

IUPAC1-benzyl-3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-tritriacontafluorohexadecyl)imidazol-1-ium
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)n1cc[n+](Cc2ccccc2)c1
InChIInChI=1S/C26H10F33N2/c27-11(28,13(31,32)15(35,36)17(39,40)19(43,44)21(47,48)23(51,52)25(55,56)57)12(29,30)14(33,34)16(37,38)18(41,42)20(45,46)22(49,50)24(53,54)26(58,59)61-7-6-60(9-61)8-10-4-2-1-3-5-10/h1-7,9H,8H2/q+1
InChIKeyFBEOEFVJHFVQRL-UHFFFAOYSA-N
MW977.31 g/mol
LogP11.83
Rot. Bonds17

About 1-benzyl-3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-tritriacontafluorohexadecyl)imidazol-1-ium

1-benzyl-3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-tritriacontafluorohexadecyl)imidazol-1-ium (PubChem CID 87213334) has the molecular formula C26H10F33N2+ and a molecular weight of 977.31 g/mol. Its IUPAC name is 1-benzyl-3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-tritriacontafluorohexadecyl)imidazol-1-ium.

Molecular Properties

Compound Name1-benzyl-3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-tritriacontafluorohexadecyl)imidazol-1-ium
PubChem CID87213334
Molecular FormulaC26H10F33N2+
Molecular Weight977.31 g/mol
Exact Mass977.03
IUPAC Name1-benzyl-3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-tritriacontafluorohexadecyl)imidazol-1-ium
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)n1cc[n+](Cc2ccccc2)c1
InChIInChI=1S/C26H10F33N2/c27-11(28,13(31,32)15(35,36)17(39,40)19(43,44)21(47,48)23(51,52)25(55,56)57)12(29,30)14(33,34)16(37,38)18(41,42)20(45,46)22(49,50)24(53,54)26(58,59)61-7-6-60(9-61)8-10-4-2-1-3-5-10/h1-7,9H,8H2/q+1
InChIKeyFBEOEFVJHFVQRL-UHFFFAOYSA-N
XLogP11.83
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500977.31
LogP ≤ 511.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-benzyl-3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-tritriacontafluorohexadecyl)imidazol-1-ium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-tritriacontafluorohexadecyl)imidazol-1-ium?
The IUPAC name of 1-benzyl-3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-tritriacontafluorohexadecyl)imidazol-1-ium (CID 87213334) is 1-benzyl-3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-tritriacontafluorohexadecyl)imidazol-1-ium.
What is the SMILES notation for 1-benzyl-3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-tritriacontafluorohexadecyl)imidazol-1-ium?
The canonical SMILES for 1-benzyl-3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-tritriacontafluorohexadecyl)imidazol-1-ium is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)n1cc[n+](Cc2ccccc2)c1.
What is the InChIKey of 1-benzyl-3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-tritriacontafluorohexadecyl)imidazol-1-ium?
The InChIKey is FBEOEFVJHFVQRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H10F33N2/c27-11(28,13(31,32)15(35,36)17(39,40)19(43,44)21(47,48)23(51,52)25(55,56)57)12(29,30)14(33,34)16(37,38)18(41,42)20(45,46)22(49,50)24(53,54)26(58,59)61-7-6-60(9-61)8-10-4-2-1-3-5-10/h1-7,9H,8H2/q+1.
What are the key properties of 1-benzyl-3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-tritriacontafluorohexadecyl)imidazol-1-ium?
1-benzyl-3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-tritriacontafluorohexadecyl)imidazol-1-ium has a molecular weight of 977.31 g/mol, XLogP of 11.83, 17 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-tritriacontafluorohexadecyl)imidazol-1-ium is sourced from PubChem (CID 87213334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).