2-[[2-[4-(4-fluorophenoxy)phenyl]-6-methylpyridine-4-carbonyl]amino]ethyl-trimethylazanium iodide

C24H27FIN3O2 — CID 71566252

IUPAC2-[[2-[4-(4-fluorophenoxy)phenyl]-6-methylpyridine-4-carbonyl]amino]ethyl-trimethylazanium iodide
SMILESCc1cc(C(=O)NCC[N+](C)(C)C)cc(-c2ccc(Oc3ccc(F)cc3)cc2)n1.[I-]
InChIInChI=1S/C24H26FN3O2.HI/c1-17-15-19(24(29)26-13-14-28(2,3)4)16-23(27-17)18-5-9-21(10-6-18)30-22-11-7-20(25)8-12-22;/h5-12,15-16H,13-14H2,1-4H3;1H
InChIKeyJXZSZIJCIKSGRI-UHFFFAOYSA-N
MW535.40 g/mol
LogP1.43
Rot. Bonds7

About 2-[[2-[4-(4-fluorophenoxy)phenyl]-6-methylpyridine-4-carbonyl]amino]ethyl-trimethylazanium iodide

2-[[2-[4-(4-fluorophenoxy)phenyl]-6-methylpyridine-4-carbonyl]amino]ethyl-trimethylazanium iodide (PubChem CID 71566252) has the molecular formula C24H27FIN3O2 and a molecular weight of 535.40 g/mol. Its IUPAC name is 2-[[2-[4-(4-fluorophenoxy)phenyl]-6-methylpyridine-4-carbonyl]amino]ethyl-trimethylazanium iodide.

Molecular Properties

Compound Name2-[[2-[4-(4-fluorophenoxy)phenyl]-6-methylpyridine-4-carbonyl]amino]ethyl-trimethylazanium iodide
PubChem CID71566252
Molecular FormulaC24H27FIN3O2
Molecular Weight535.40 g/mol
Exact Mass535.11
IUPAC Name2-[[2-[4-(4-fluorophenoxy)phenyl]-6-methylpyridine-4-carbonyl]amino]ethyl-trimethylazanium iodide
SMILESCc1cc(C(=O)NCC[N+](C)(C)C)cc(-c2ccc(Oc3ccc(F)cc3)cc2)n1.[I-]
InChIInChI=1S/C24H26FN3O2.HI/c1-17-15-19(24(29)26-13-14-28(2,3)4)16-23(27-17)18-5-9-21(10-6-18)30-22-11-7-20(25)8-12-22;/h5-12,15-16H,13-14H2,1-4H3;1H
InChIKeyJXZSZIJCIKSGRI-UHFFFAOYSA-N
XLogP1.43
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.40
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-(4-fluorophenoxy)phenyl]-6-methylpyridine-4-carbonyl]amino]ethyl-trimethylazanium iodide?
The IUPAC name of 2-[[2-[4-(4-fluorophenoxy)phenyl]-6-methylpyridine-4-carbonyl]amino]ethyl-trimethylazanium iodide (CID 71566252) is 2-[[2-[4-(4-fluorophenoxy)phenyl]-6-methylpyridine-4-carbonyl]amino]ethyl-trimethylazanium iodide.
What is the SMILES notation for 2-[[2-[4-(4-fluorophenoxy)phenyl]-6-methylpyridine-4-carbonyl]amino]ethyl-trimethylazanium iodide?
The canonical SMILES for 2-[[2-[4-(4-fluorophenoxy)phenyl]-6-methylpyridine-4-carbonyl]amino]ethyl-trimethylazanium iodide is Cc1cc(C(=O)NCC[N+](C)(C)C)cc(-c2ccc(Oc3ccc(F)cc3)cc2)n1.[I-].
What is the InChIKey of 2-[[2-[4-(4-fluorophenoxy)phenyl]-6-methylpyridine-4-carbonyl]amino]ethyl-trimethylazanium iodide?
The InChIKey is JXZSZIJCIKSGRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN3O2.HI/c1-17-15-19(24(29)26-13-14-28(2,3)4)16-23(27-17)18-5-9-21(10-6-18)30-22-11-7-20(25)8-12-22;/h5-12,15-16H,13-14H2,1-4H3;1H.
What are the key properties of 2-[[2-[4-(4-fluorophenoxy)phenyl]-6-methylpyridine-4-carbonyl]amino]ethyl-trimethylazanium iodide?
2-[[2-[4-(4-fluorophenoxy)phenyl]-6-methylpyridine-4-carbonyl]amino]ethyl-trimethylazanium iodide has a molecular weight of 535.40 g/mol, XLogP of 1.43, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-(4-fluorophenoxy)phenyl]-6-methylpyridine-4-carbonyl]amino]ethyl-trimethylazanium iodide is sourced from PubChem (CID 71566252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).