azanium;2,4-dimethylhex-3-ene;3,5-dimethylhex-2-ene;4-(trifluoromethyl)-1H-pyridin-2-one

C22H40F3N2O+ — CID 162015236

IUPACazanium;2,4-dimethylhex-3-ene;3,5-dimethylhex-2-ene;4-(trifluoromethyl)-1H-pyridin-2-one
SMILESCC=C(C)CC(C)C.CCC(C)=CC(C)C.O=c1cc(C(F)(F)F)cc[nH]1.[NH4+]
InChIInChI=1S/2C8H16.C6H4F3NO.H3N/c2*1-5-8(4)6-7(2)3;7-6(8,9)4-1-2-10-5(11)3-4;/h6-7H,5H2,1-4H3;5,7H,6H2,1-4H3;1-3H,(H,10,11);1H3/p+1
InChIKeyWKWXAVDEOXCQNC-UHFFFAOYSA-O
MW405.57 g/mol
LogP7.77
Rot. Bonds4

About azanium;2,4-dimethylhex-3-ene;3,5-dimethylhex-2-ene;4-(trifluoromethyl)-1H-pyridin-2-one

azanium;2,4-dimethylhex-3-ene;3,5-dimethylhex-2-ene;4-(trifluoromethyl)-1H-pyridin-2-one (PubChem CID 162015236) has the molecular formula C22H40F3N2O+ and a molecular weight of 405.57 g/mol. Its IUPAC name is azanium;2,4-dimethylhex-3-ene;3,5-dimethylhex-2-ene;4-(trifluoromethyl)-1H-pyridin-2-one.

Molecular Properties

Compound Nameazanium;2,4-dimethylhex-3-ene;3,5-dimethylhex-2-ene;4-(trifluoromethyl)-1H-pyridin-2-one
PubChem CID162015236
Molecular FormulaC22H40F3N2O+
Molecular Weight405.57 g/mol
Exact Mass405.31
IUPAC Nameazanium;2,4-dimethylhex-3-ene;3,5-dimethylhex-2-ene;4-(trifluoromethyl)-1H-pyridin-2-one
SMILESCC=C(C)CC(C)C.CCC(C)=CC(C)C.O=c1cc(C(F)(F)F)cc[nH]1.[NH4+]
InChIInChI=1S/2C8H16.C6H4F3NO.H3N/c2*1-5-8(4)6-7(2)3;7-6(8,9)4-1-2-10-5(11)3-4;/h6-7H,5H2,1-4H3;5,7H,6H2,1-4H3;1-3H,(H,10,11);1H3/p+1
InChIKeyWKWXAVDEOXCQNC-UHFFFAOYSA-O
XLogP7.77
TPSA69.36 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.57
LogP ≤ 57.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze azanium;2,4-dimethylhex-3-ene;3,5-dimethylhex-2-ene;4-(trifluoromethyl)-1H-pyridin-2-one with MolForge

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Related Compounds

4-(2-fluoropropan-2-yl)-1H-pyridin-2-one
CID 84763582
5-ethyl-4-(trifluoromethyl)-1H-pyridin-2-one
CID 119086696
4-(difluoromethyl)-5-propan-2-yl-1H-pyridin-2-one
CID 138551285
5-propan-2-yl-4-(trifluoromethyl)-1H-pyridin-2-one
CID 138551385
(3E)-2-methyl-4-methylidene-3-[[methyl(2-methylbutyl)amino]methylidene]-N-(2,2,2-trifluoroethyl)cyclohexa-1,5-diene-1-carboxamide
CID 144747296
3,5-dimethylhex-2-enamide;3,5-dimethylhex-3-enamide;hydron;2-methylidene-4-(trifluoromethyl)-1H-pyridine
CID 157480796
3,5-dimethylhex-2-enamide;3,5-dimethylhex-3-enamide;hydron;4-(trifluoromethyl)-1H-pyridin-2-one
CID 158080478
4-(difluoromethyl)-2-methylidene-5-propan-2-yl-1H-pyridine;4-(difluoromethyl)-1-methyl-5-propan-2-ylpyridin-2-one;methane;2-methylidene-5-propan-2-yl-4-(trifluoromethyl)-1H-pyridine;1-methyl-2-methylidene-5-propan-2-yl-4-(trifluoromethyl)pyridine
CID 158430597
3,5-dimethylhex-2-enamide;3,5-dimethylhex-3-enamide;2,4-dimethylhex-3-ene;3,5-dimethylhex-2-ene;hydron;4-(trifluoromethyl)-1H-pyridin-2-one
CID 159957345
4-(difluoromethyl)-5-propan-2-yl-1H-pyridin-2-one;methane;2-methylidene-5-propan-2-yl-4-(trifluoromethyl)-1H-pyridine
CID 160046989
2,4-dimethylhex-3-ene;3,5-dimethylhex-2-ene;4-methylhepta-3,5-dien-2-one;phosphanyl-sulfanylidene-tritiophosphanium;4-(trifluoromethyl)-1H-pyridin-2-one
CID 160691478
4-(difluoromethyl)-2-methylidene-5-propan-2-yl-1H-pyridine;4-(difluoromethyl)-1-methyl-5-propan-2-ylpyridin-2-one;2-methylidene-5-propan-2-yl-4-(trifluoromethyl)-1H-pyridine;1-methyl-2-methylidene-5-propan-2-yl-4-(trifluoromethyl)pyridine
CID 160933260

Frequently Asked Questions

What is the IUPAC name of azanium;2,4-dimethylhex-3-ene;3,5-dimethylhex-2-ene;4-(trifluoromethyl)-1H-pyridin-2-one?
The IUPAC name of azanium;2,4-dimethylhex-3-ene;3,5-dimethylhex-2-ene;4-(trifluoromethyl)-1H-pyridin-2-one (CID 162015236) is azanium;2,4-dimethylhex-3-ene;3,5-dimethylhex-2-ene;4-(trifluoromethyl)-1H-pyridin-2-one.
What is the SMILES notation for azanium;2,4-dimethylhex-3-ene;3,5-dimethylhex-2-ene;4-(trifluoromethyl)-1H-pyridin-2-one?
The canonical SMILES for azanium;2,4-dimethylhex-3-ene;3,5-dimethylhex-2-ene;4-(trifluoromethyl)-1H-pyridin-2-one is CC=C(C)CC(C)C.CCC(C)=CC(C)C.O=c1cc(C(F)(F)F)cc[nH]1.[NH4+].
What is the InChIKey of azanium;2,4-dimethylhex-3-ene;3,5-dimethylhex-2-ene;4-(trifluoromethyl)-1H-pyridin-2-one?
The InChIKey is WKWXAVDEOXCQNC-UHFFFAOYSA-O. The full InChI is InChI=1S/2C8H16.C6H4F3NO.H3N/c2*1-5-8(4)6-7(2)3;7-6(8,9)4-1-2-10-5(11)3-4;/h6-7H,5H2,1-4H3;5,7H,6H2,1-4H3;1-3H,(H,10,11);1H3/p+1.
What are the key properties of azanium;2,4-dimethylhex-3-ene;3,5-dimethylhex-2-ene;4-(trifluoromethyl)-1H-pyridin-2-one?
azanium;2,4-dimethylhex-3-ene;3,5-dimethylhex-2-ene;4-(trifluoromethyl)-1H-pyridin-2-one has a molecular weight of 405.57 g/mol, XLogP of 7.77, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for azanium;2,4-dimethylhex-3-ene;3,5-dimethylhex-2-ene;4-(trifluoromethyl)-1H-pyridin-2-one is sourced from PubChem (CID 162015236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).