4-(4-pyridin-4-ylhexan-2-yl)-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)pyridin-1-ium

C24H24F13N2+ — CID 59008662

IUPAC4-(4-pyridin-4-ylhexan-2-yl)-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)pyridin-1-ium
SMILESCCC(CC(C)c1cc[n+](CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1)c1ccncc1
InChIInChI=1S/C24H24F13N2/c1-3-16(18-4-9-38-10-5-18)14-15(2)17-6-11-39(12-7-17)13-8-19(25,26)20(27,28)21(29,30)22(31,32)23(33,34)24(35,36)37/h4-7,9-12,15-16H,3,8,13-14H2,1-2H3/q+1
InChIKeyFZCVLCNKYJQQQZ-UHFFFAOYSA-N
MW587.44 g/mol
LogP8.19
Rot. Bonds12

About 4-(4-pyridin-4-ylhexan-2-yl)-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)pyridin-1-ium

4-(4-pyridin-4-ylhexan-2-yl)-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)pyridin-1-ium (PubChem CID 59008662) has the molecular formula C24H24F13N2+ and a molecular weight of 587.44 g/mol. Its IUPAC name is 4-(4-pyridin-4-ylhexan-2-yl)-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)pyridin-1-ium.

Molecular Properties

Compound Name4-(4-pyridin-4-ylhexan-2-yl)-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)pyridin-1-ium
PubChem CID59008662
Molecular FormulaC24H24F13N2+
Molecular Weight587.44 g/mol
Exact Mass587.17
IUPAC Name4-(4-pyridin-4-ylhexan-2-yl)-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)pyridin-1-ium
SMILESCCC(CC(C)c1cc[n+](CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1)c1ccncc1
InChIInChI=1S/C24H24F13N2/c1-3-16(18-4-9-38-10-5-18)14-15(2)17-6-11-39(12-7-17)13-8-19(25,26)20(27,28)21(29,30)22(31,32)23(33,34)24(35,36)37/h4-7,9-12,15-16H,3,8,13-14H2,1-2H3/q+1
InChIKeyFZCVLCNKYJQQQZ-UHFFFAOYSA-N
XLogP8.19
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.44
LogP ≤ 58.19
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 4-(4-pyridin-4-ylhexan-2-yl)-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)pyridin-1-ium?
The IUPAC name of 4-(4-pyridin-4-ylhexan-2-yl)-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)pyridin-1-ium (CID 59008662) is 4-(4-pyridin-4-ylhexan-2-yl)-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)pyridin-1-ium.
What is the SMILES notation for 4-(4-pyridin-4-ylhexan-2-yl)-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)pyridin-1-ium?
The canonical SMILES for 4-(4-pyridin-4-ylhexan-2-yl)-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)pyridin-1-ium is CCC(CC(C)c1cc[n+](CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1)c1ccncc1.
What is the InChIKey of 4-(4-pyridin-4-ylhexan-2-yl)-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)pyridin-1-ium?
The InChIKey is FZCVLCNKYJQQQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F13N2/c1-3-16(18-4-9-38-10-5-18)14-15(2)17-6-11-39(12-7-17)13-8-19(25,26)20(27,28)21(29,30)22(31,32)23(33,34)24(35,36)37/h4-7,9-12,15-16H,3,8,13-14H2,1-2H3/q+1.
What are the key properties of 4-(4-pyridin-4-ylhexan-2-yl)-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)pyridin-1-ium?
4-(4-pyridin-4-ylhexan-2-yl)-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)pyridin-1-ium has a molecular weight of 587.44 g/mol, XLogP of 8.19, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-pyridin-4-ylhexan-2-yl)-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)pyridin-1-ium is sourced from PubChem (CID 59008662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).