1-cyclohexyl-3-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)imidazol-3-ium

C20H20F17N2+ — CID 87213330

IUPAC1-cyclohexyl-3-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)imidazol-3-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)CCC[n+]1ccn(C2CCCCC2)c1
InChIInChI=1S/C20H20F17N2/c21-13(22,7-4-8-38-9-10-39(11-38)12-5-2-1-3-6-12)14(23,24)15(25,26)16(27,28)17(29,30)18(31,32)19(33,34)20(35,36)37/h9-12H,1-8H2/q+1
InChIKeyPIGPCYPAFWWRPO-UHFFFAOYSA-N
MW611.36 g/mol
LogP8.07
Rot. Bonds11

About 1-cyclohexyl-3-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)imidazol-3-ium

1-cyclohexyl-3-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)imidazol-3-ium (PubChem CID 87213330) has the molecular formula C20H20F17N2+ and a molecular weight of 611.36 g/mol. Its IUPAC name is 1-cyclohexyl-3-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)imidazol-3-ium.

Molecular Properties

Compound Name1-cyclohexyl-3-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)imidazol-3-ium
PubChem CID87213330
Molecular FormulaC20H20F17N2+
Molecular Weight611.36 g/mol
Exact Mass611.13
IUPAC Name1-cyclohexyl-3-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)imidazol-3-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)CCC[n+]1ccn(C2CCCCC2)c1
InChIInChI=1S/C20H20F17N2/c21-13(22,7-4-8-38-9-10-39(11-38)12-5-2-1-3-6-12)14(23,24)15(25,26)16(27,28)17(29,30)18(31,32)19(33,34)20(35,36)37/h9-12H,1-8H2/q+1
InChIKeyPIGPCYPAFWWRPO-UHFFFAOYSA-N
XLogP8.07
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.36
LogP ≤ 58.07
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)imidazol-3-ium?
The IUPAC name of 1-cyclohexyl-3-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)imidazol-3-ium (CID 87213330) is 1-cyclohexyl-3-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)imidazol-3-ium.
What is the SMILES notation for 1-cyclohexyl-3-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)imidazol-3-ium?
The canonical SMILES for 1-cyclohexyl-3-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)imidazol-3-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)CCC[n+]1ccn(C2CCCCC2)c1.
What is the InChIKey of 1-cyclohexyl-3-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)imidazol-3-ium?
The InChIKey is PIGPCYPAFWWRPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F17N2/c21-13(22,7-4-8-38-9-10-39(11-38)12-5-2-1-3-6-12)14(23,24)15(25,26)16(27,28)17(29,30)18(31,32)19(33,34)20(35,36)37/h9-12H,1-8H2/q+1.
What are the key properties of 1-cyclohexyl-3-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)imidazol-3-ium?
1-cyclohexyl-3-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)imidazol-3-ium has a molecular weight of 611.36 g/mol, XLogP of 8.07, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)imidazol-3-ium is sourced from PubChem (CID 87213330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).