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

C23H22F13N2+ — CID 59297338

IUPAC4-(4-pyridin-4-ylhexan-2-yl)-1-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)pyridin-1-ium
SMILESCCC(CC(C)c1cc[n+](CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1)c1ccncc1
InChIInChI=1S/C23H22F13N2/c1-3-15(17-4-8-37-9-5-17)12-14(2)16-6-10-38(11-7-16)13-18(24,25)19(26,27)20(28,29)21(30,31)22(32,33)23(34,35)36/h4-11,14-15H,3,12-13H2,1-2H3/q+1
InChIKeyRMLPBJLGUSCUMB-UHFFFAOYSA-N
MW573.42 g/mol
LogP7.80
Rot. Bonds11

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

4-(4-pyridin-4-ylhexan-2-yl)-1-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)pyridin-1-ium (PubChem CID 59297338) has the molecular formula C23H22F13N2+ and a molecular weight of 573.42 g/mol. Its IUPAC name is 4-(4-pyridin-4-ylhexan-2-yl)-1-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)pyridin-1-ium.

Molecular Properties

Compound Name4-(4-pyridin-4-ylhexan-2-yl)-1-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)pyridin-1-ium
PubChem CID59297338
Molecular FormulaC23H22F13N2+
Molecular Weight573.42 g/mol
Exact Mass573.16
IUPAC Name4-(4-pyridin-4-ylhexan-2-yl)-1-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)pyridin-1-ium
SMILESCCC(CC(C)c1cc[n+](CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1)c1ccncc1
InChIInChI=1S/C23H22F13N2/c1-3-15(17-4-8-37-9-5-17)12-14(2)16-6-10-38(11-7-16)13-18(24,25)19(26,27)20(28,29)21(30,31)22(32,33)23(34,35)36/h4-11,14-15H,3,12-13H2,1-2H3/q+1
InChIKeyRMLPBJLGUSCUMB-UHFFFAOYSA-N
XLogP7.80
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.42
LogP ≤ 57.80
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 4-(4-pyridin-4-ylhexan-2-yl)-1-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)pyridin-1-ium with MolForge

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Related Compounds

Paraquat dichloride
CID 15938
(+-)-Dimethindene
CID 21855
Pheniramine
CID 4761
Paraquat
CID 15939
Azatadine
CID 19861
5,5'-Dimethyl-2,2'-bipyridyl
CID 15664
4-Phenylpyridine
CID 13651
3-Pentylpyridine
CID 238307
4,4'-Bipyridine
CID 11107
3-Phenylpyridine
CID 13886
4,4'-Dimethyl-2,2'-bipyridine
CID 14338
4-(3-Phenylpropyl)pyridine
CID 74937

Frequently Asked Questions

What is the IUPAC name of 4-(4-pyridin-4-ylhexan-2-yl)-1-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)pyridin-1-ium?
The IUPAC name of 4-(4-pyridin-4-ylhexan-2-yl)-1-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)pyridin-1-ium (CID 59297338) is 4-(4-pyridin-4-ylhexan-2-yl)-1-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)pyridin-1-ium.
What is the SMILES notation for 4-(4-pyridin-4-ylhexan-2-yl)-1-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)pyridin-1-ium?
The canonical SMILES for 4-(4-pyridin-4-ylhexan-2-yl)-1-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)pyridin-1-ium is CCC(CC(C)c1cc[n+](CC(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-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)pyridin-1-ium?
The InChIKey is RMLPBJLGUSCUMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F13N2/c1-3-15(17-4-8-37-9-5-17)12-14(2)16-6-10-38(11-7-16)13-18(24,25)19(26,27)20(28,29)21(30,31)22(32,33)23(34,35)36/h4-11,14-15H,3,12-13H2,1-2H3/q+1.
What are the key properties of 4-(4-pyridin-4-ylhexan-2-yl)-1-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)pyridin-1-ium?
4-(4-pyridin-4-ylhexan-2-yl)-1-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)pyridin-1-ium has a molecular weight of 573.42 g/mol, XLogP of 7.80, 11 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-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)pyridin-1-ium is sourced from PubChem (CID 59297338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).