1-(11,11,12,12,13,13,14,14,15,15,16,16,16-tridecafluorohexadecyl)pyridin-1-ium

C21H25F13N+ — CID 11671721

IUPAC1-(11,11,12,12,13,13,14,14,15,15,16,16,16-tridecafluorohexadecyl)pyridin-1-ium
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCCCCCCCC[n+]1ccccc1
InChIInChI=1S/C21H25F13N/c22-16(23,17(24,25)18(26,27)19(28,29)20(30,31)21(32,33)34)12-8-5-3-1-2-4-6-9-13-35-14-10-7-11-15-35/h7,10-11,14-15H,1-6,8-9,12-13H2/q+1
InChIKeyBEVBXJWAEWKBQE-UHFFFAOYSA-N
MW538.41 g/mol
LogP8.22
Rot. Bonds15

About 1-(11,11,12,12,13,13,14,14,15,15,16,16,16-tridecafluorohexadecyl)pyridin-1-ium

1-(11,11,12,12,13,13,14,14,15,15,16,16,16-tridecafluorohexadecyl)pyridin-1-ium (PubChem CID 11671721) has the molecular formula C21H25F13N+ and a molecular weight of 538.41 g/mol. Its IUPAC name is 1-(11,11,12,12,13,13,14,14,15,15,16,16,16-tridecafluorohexadecyl)pyridin-1-ium.

Molecular Properties

Compound Name1-(11,11,12,12,13,13,14,14,15,15,16,16,16-tridecafluorohexadecyl)pyridin-1-ium
PubChem CID11671721
Molecular FormulaC21H25F13N+
Molecular Weight538.41 g/mol
Exact Mass538.18
IUPAC Name1-(11,11,12,12,13,13,14,14,15,15,16,16,16-tridecafluorohexadecyl)pyridin-1-ium
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCCCCCCCC[n+]1ccccc1
InChIInChI=1S/C21H25F13N/c22-16(23,17(24,25)18(26,27)19(28,29)20(30,31)21(32,33)34)12-8-5-3-1-2-4-6-9-13-35-14-10-7-11-15-35/h7,10-11,14-15H,1-6,8-9,12-13H2/q+1
InChIKeyBEVBXJWAEWKBQE-UHFFFAOYSA-N
XLogP8.22
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.41
LogP ≤ 58.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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'}

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Frequently Asked Questions

What is the IUPAC name of 1-(11,11,12,12,13,13,14,14,15,15,16,16,16-tridecafluorohexadecyl)pyridin-1-ium?
The IUPAC name of 1-(11,11,12,12,13,13,14,14,15,15,16,16,16-tridecafluorohexadecyl)pyridin-1-ium (CID 11671721) is 1-(11,11,12,12,13,13,14,14,15,15,16,16,16-tridecafluorohexadecyl)pyridin-1-ium.
What is the SMILES notation for 1-(11,11,12,12,13,13,14,14,15,15,16,16,16-tridecafluorohexadecyl)pyridin-1-ium?
The canonical SMILES for 1-(11,11,12,12,13,13,14,14,15,15,16,16,16-tridecafluorohexadecyl)pyridin-1-ium is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCCCCCCCC[n+]1ccccc1.
What is the InChIKey of 1-(11,11,12,12,13,13,14,14,15,15,16,16,16-tridecafluorohexadecyl)pyridin-1-ium?
The InChIKey is BEVBXJWAEWKBQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F13N/c22-16(23,17(24,25)18(26,27)19(28,29)20(30,31)21(32,33)34)12-8-5-3-1-2-4-6-9-13-35-14-10-7-11-15-35/h7,10-11,14-15H,1-6,8-9,12-13H2/q+1.
What are the key properties of 1-(11,11,12,12,13,13,14,14,15,15,16,16,16-tridecafluorohexadecyl)pyridin-1-ium?
1-(11,11,12,12,13,13,14,14,15,15,16,16,16-tridecafluorohexadecyl)pyridin-1-ium has a molecular weight of 538.41 g/mol, XLogP of 8.22, 15 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(11,11,12,12,13,13,14,14,15,15,16,16,16-tridecafluorohexadecyl)pyridin-1-ium is sourced from PubChem (CID 11671721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).