methyl 4-pyridin-1-ium-1-ylcyclohex-3-ene-1-carboxylate hexafluorophosphate

C13H16F6NO2P — CID 10428772

IUPACmethyl 4-pyridin-1-ium-1-ylcyclohex-3-ene-1-carboxylate hexafluorophosphate
SMILESCOC(=O)C1CC=C([n+]2ccccc2)CC1.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C13H16NO2.F6P/c1-16-13(15)11-5-7-12(8-6-11)14-9-3-2-4-10-14;1-7(2,3,4,5)6/h2-4,7,9-11H,5-6,8H2,1H3;/q+1;-1
InChIKeyBAELDFUYKIGSIS-UHFFFAOYSA-N
MW363.24 g/mol
LogP5.17
Rot. Bonds2

About methyl 4-pyridin-1-ium-1-ylcyclohex-3-ene-1-carboxylate hexafluorophosphate

methyl 4-pyridin-1-ium-1-ylcyclohex-3-ene-1-carboxylate hexafluorophosphate (PubChem CID 10428772) has the molecular formula C13H16F6NO2P and a molecular weight of 363.24 g/mol. Its IUPAC name is methyl 4-pyridin-1-ium-1-ylcyclohex-3-ene-1-carboxylate hexafluorophosphate.

Molecular Properties

Compound Namemethyl 4-pyridin-1-ium-1-ylcyclohex-3-ene-1-carboxylate hexafluorophosphate
PubChem CID10428772
Molecular FormulaC13H16F6NO2P
Molecular Weight363.24 g/mol
Exact Mass363.08
IUPAC Namemethyl 4-pyridin-1-ium-1-ylcyclohex-3-ene-1-carboxylate hexafluorophosphate
SMILESCOC(=O)C1CC=C([n+]2ccccc2)CC1.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C13H16NO2.F6P/c1-16-13(15)11-5-7-12(8-6-11)14-9-3-2-4-10-14;1-7(2,3,4,5)6/h2-4,7,9-11H,5-6,8H2,1H3;/q+1;-1
InChIKeyBAELDFUYKIGSIS-UHFFFAOYSA-N
XLogP5.17
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.24
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

methyl 4-pyridin-1-ium-1-ylcyclohex-3-ene-1-carboxylate bromide
CID 10108684
dimethyl (1R,2S)-4-pyridin-1-ium-1-ylcyclohex-4-ene-1,2-dicarboxylate
CID 14979769
methyl 4-fluorocyclohex-3-ene-1-carboxylate
CID 14365666
dimethyl (1S,2S)-4-pyridin-1-ium-1-ylcyclohex-4-ene-1,2-dicarboxylate bromide
CID 10473429
methyl (1R)-4-(trimethylsilylmethyl)cyclohex-3-ene-1-carboxylate
CID 102330651
methyl (1R)-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate
CID 98051604
lithium;methane;4-methylcyclohex-3-ene-1-carboxylic acid;methyl 4-methylcyclohex-3-ene-1-carboxylate;hydroxide
CID 167654030
methyl 4-(6-chloro-3-pyridinyl)cyclohex-3-ene-1-carboxylate
CID 142612409
methyl 3-methylcyclopent-3-ene-1-carboxylate
CID 12732838
dimethyl (1S,2S)-4-methyl-5-pyridin-1-ium-1-ylcyclohex-4-ene-1,2-dicarboxylate
CID 10571167
cis-dimethyl (1R,3S)-cyclopentane-1,3-dicarboxylate
CID 642990
methyl 4-[4-(4-methoxyphenyl)cyclohexen-1-yl]cyclohex-3-ene-1-carboxylate
CID 19986864

Frequently Asked Questions

What is the IUPAC name of methyl 4-pyridin-1-ium-1-ylcyclohex-3-ene-1-carboxylate hexafluorophosphate?
The IUPAC name of methyl 4-pyridin-1-ium-1-ylcyclohex-3-ene-1-carboxylate hexafluorophosphate (CID 10428772) is methyl 4-pyridin-1-ium-1-ylcyclohex-3-ene-1-carboxylate hexafluorophosphate.
What is the SMILES notation for methyl 4-pyridin-1-ium-1-ylcyclohex-3-ene-1-carboxylate hexafluorophosphate?
The canonical SMILES for methyl 4-pyridin-1-ium-1-ylcyclohex-3-ene-1-carboxylate hexafluorophosphate is COC(=O)C1CC=C([n+]2ccccc2)CC1.F[P-](F)(F)(F)(F)F.
What is the InChIKey of methyl 4-pyridin-1-ium-1-ylcyclohex-3-ene-1-carboxylate hexafluorophosphate?
The InChIKey is BAELDFUYKIGSIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16NO2.F6P/c1-16-13(15)11-5-7-12(8-6-11)14-9-3-2-4-10-14;1-7(2,3,4,5)6/h2-4,7,9-11H,5-6,8H2,1H3;/q+1;-1.
What are the key properties of methyl 4-pyridin-1-ium-1-ylcyclohex-3-ene-1-carboxylate hexafluorophosphate?
methyl 4-pyridin-1-ium-1-ylcyclohex-3-ene-1-carboxylate hexafluorophosphate has a molecular weight of 363.24 g/mol, XLogP of 5.17, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-pyridin-1-ium-1-ylcyclohex-3-ene-1-carboxylate hexafluorophosphate is sourced from PubChem (CID 10428772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).