N-(2,6-diethyl-4-fluorophenyl)-4-iodo-2,6-dimethyl-1-oxido-5-prop-2-ynylpyridin-1-ium-3-carboxamide

C21H22FIN2O2 — CID 22152869

IUPACN-(2,6-diethyl-4-fluorophenyl)-4-iodo-2,6-dimethyl-1-oxido-5-prop-2-ynylpyridin-1-ium-3-carboxamide
SMILESC#CCc1c(I)c(C(=O)Nc2c(CC)cc(F)cc2CC)c(C)[n+]([O-])c1C
InChIInChI=1S/C21H22FIN2O2/c1-6-9-17-12(4)25(27)13(5)18(19(17)23)21(26)24-20-14(7-2)10-16(22)11-15(20)8-3/h1,10-11H,7-9H2,2-5H3,(H,24,26)
InChIKeyJZJXYBOHTJLGCC-UHFFFAOYSA-N
MW480.32 g/mol
LogP4.23
Rot. Bonds5

About N-(2,6-diethyl-4-fluorophenyl)-4-iodo-2,6-dimethyl-1-oxido-5-prop-2-ynylpyridin-1-ium-3-carboxamide

N-(2,6-diethyl-4-fluorophenyl)-4-iodo-2,6-dimethyl-1-oxido-5-prop-2-ynylpyridin-1-ium-3-carboxamide (PubChem CID 22152869) has the molecular formula C21H22FIN2O2 and a molecular weight of 480.32 g/mol. Its IUPAC name is N-(2,6-diethyl-4-fluorophenyl)-4-iodo-2,6-dimethyl-1-oxido-5-prop-2-ynylpyridin-1-ium-3-carboxamide.

Molecular Properties

Compound NameN-(2,6-diethyl-4-fluorophenyl)-4-iodo-2,6-dimethyl-1-oxido-5-prop-2-ynylpyridin-1-ium-3-carboxamide
PubChem CID22152869
Molecular FormulaC21H22FIN2O2
Molecular Weight480.32 g/mol
Exact Mass480.07
IUPAC NameN-(2,6-diethyl-4-fluorophenyl)-4-iodo-2,6-dimethyl-1-oxido-5-prop-2-ynylpyridin-1-ium-3-carboxamide
SMILESC#CCc1c(I)c(C(=O)Nc2c(CC)cc(F)cc2CC)c(C)[n+]([O-])c1C
InChIInChI=1S/C21H22FIN2O2/c1-6-9-17-12(4)25(27)13(5)18(19(17)23)21(26)24-20-14(7-2)10-16(22)11-15(20)8-3/h1,10-11H,7-9H2,2-5H3,(H,24,26)
InChIKeyJZJXYBOHTJLGCC-UHFFFAOYSA-N
XLogP4.23
TPSA56.04 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.32
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-diethyl-4-fluorophenyl)-4-iodo-2,6-dimethyl-1-oxido-5-prop-2-ynylpyridin-1-ium-3-carboxamide?
The IUPAC name of N-(2,6-diethyl-4-fluorophenyl)-4-iodo-2,6-dimethyl-1-oxido-5-prop-2-ynylpyridin-1-ium-3-carboxamide (CID 22152869) is N-(2,6-diethyl-4-fluorophenyl)-4-iodo-2,6-dimethyl-1-oxido-5-prop-2-ynylpyridin-1-ium-3-carboxamide.
What is the SMILES notation for N-(2,6-diethyl-4-fluorophenyl)-4-iodo-2,6-dimethyl-1-oxido-5-prop-2-ynylpyridin-1-ium-3-carboxamide?
The canonical SMILES for N-(2,6-diethyl-4-fluorophenyl)-4-iodo-2,6-dimethyl-1-oxido-5-prop-2-ynylpyridin-1-ium-3-carboxamide is C#CCc1c(I)c(C(=O)Nc2c(CC)cc(F)cc2CC)c(C)[n+]([O-])c1C.
What is the InChIKey of N-(2,6-diethyl-4-fluorophenyl)-4-iodo-2,6-dimethyl-1-oxido-5-prop-2-ynylpyridin-1-ium-3-carboxamide?
The InChIKey is JZJXYBOHTJLGCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FIN2O2/c1-6-9-17-12(4)25(27)13(5)18(19(17)23)21(26)24-20-14(7-2)10-16(22)11-15(20)8-3/h1,10-11H,7-9H2,2-5H3,(H,24,26).
What are the key properties of N-(2,6-diethyl-4-fluorophenyl)-4-iodo-2,6-dimethyl-1-oxido-5-prop-2-ynylpyridin-1-ium-3-carboxamide?
N-(2,6-diethyl-4-fluorophenyl)-4-iodo-2,6-dimethyl-1-oxido-5-prop-2-ynylpyridin-1-ium-3-carboxamide has a molecular weight of 480.32 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-diethyl-4-fluorophenyl)-4-iodo-2,6-dimethyl-1-oxido-5-prop-2-ynylpyridin-1-ium-3-carboxamide is sourced from PubChem (CID 22152869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).