1-(1-ethoxypyridin-1-ium-2-yl)-2,2-dimethylpropan-1-one

C12H18NO2+ — CID 139777999

IUPAC1-(1-ethoxypyridin-1-ium-2-yl)-2,2-dimethylpropan-1-one
SMILESCCO[n+]1ccccc1C(=O)C(C)(C)C
InChIInChI=1S/C12H18NO2/c1-5-15-13-9-7-6-8-10(13)11(14)12(2,3)4/h6-9H,5H2,1-4H3/q+1
InChIKeyPNCCRCRGGRITRM-UHFFFAOYSA-N
MW208.28 g/mol
LogP1.65
Rot. Bonds3

About 1-(1-ethoxypyridin-1-ium-2-yl)-2,2-dimethylpropan-1-one

1-(1-ethoxypyridin-1-ium-2-yl)-2,2-dimethylpropan-1-one (PubChem CID 139777999) has the molecular formula C12H18NO2+ and a molecular weight of 208.28 g/mol. Its IUPAC name is 1-(1-ethoxypyridin-1-ium-2-yl)-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-(1-ethoxypyridin-1-ium-2-yl)-2,2-dimethylpropan-1-one
PubChem CID139777999
Molecular FormulaC12H18NO2+
Molecular Weight208.28 g/mol
Exact Mass208.13
IUPAC Name1-(1-ethoxypyridin-1-ium-2-yl)-2,2-dimethylpropan-1-one
SMILESCCO[n+]1ccccc1C(=O)C(C)(C)C
InChIInChI=1S/C12H18NO2/c1-5-15-13-9-7-6-8-10(13)11(14)12(2,3)4/h6-9H,5H2,1-4H3/q+1
InChIKeyPNCCRCRGGRITRM-UHFFFAOYSA-N
XLogP1.65
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.28
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2,4,6-trimethylphenyl) 1-ethoxypyridin-1-ium-2-carboxylate
CID 139778107
(2,3-dimethylphenyl) 1-ethoxypyridin-1-ium-2-carboxylate
CID 139777906
phenanthren-9-yl 1-ethoxypyridin-1-ium-2-carboxylate
CID 139778056
2-ethenyl-1-ethoxypyridin-1-ium
CID 59705421
2-butoxy-1-ethoxypyridin-1-ium
CID 139777925
dioxido(4,4,4-triphenylbutoxy)borane;bis((4-phenylphenyl) 1-ethoxypyridin-1-ium-2-carboxylate)
CID 139778006
anthracene;ethane;ethyl 2,2,3-trimethylbutanoate
CID 164954844
2,2-dimethyl-1-[4-(N-phenylanilino)phenyl]propan-1-one
CID 86015033
1-ethoxy-2-(4-propan-2-ylphenoxy)pyridin-1-ium
CID 139778202
ethyl 2,2,3-trimethyl-4-oxo-4-phenylbutanoate
CID 101353023
1-(2-hydroxyphenyl)-2,2-dimethylpropan-1-one
CID 11586385
2,2-dimethyl-1-(1-phenacylpyridin-1-ium-4-yl)propan-1-one
CID 139732290

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethoxypyridin-1-ium-2-yl)-2,2-dimethylpropan-1-one?
The IUPAC name of 1-(1-ethoxypyridin-1-ium-2-yl)-2,2-dimethylpropan-1-one (CID 139777999) is 1-(1-ethoxypyridin-1-ium-2-yl)-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-(1-ethoxypyridin-1-ium-2-yl)-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-(1-ethoxypyridin-1-ium-2-yl)-2,2-dimethylpropan-1-one is CCO[n+]1ccccc1C(=O)C(C)(C)C.
What is the InChIKey of 1-(1-ethoxypyridin-1-ium-2-yl)-2,2-dimethylpropan-1-one?
The InChIKey is PNCCRCRGGRITRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18NO2/c1-5-15-13-9-7-6-8-10(13)11(14)12(2,3)4/h6-9H,5H2,1-4H3/q+1.
What are the key properties of 1-(1-ethoxypyridin-1-ium-2-yl)-2,2-dimethylpropan-1-one?
1-(1-ethoxypyridin-1-ium-2-yl)-2,2-dimethylpropan-1-one has a molecular weight of 208.28 g/mol, XLogP of 1.65, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethoxypyridin-1-ium-2-yl)-2,2-dimethylpropan-1-one is sourced from PubChem (CID 139777999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).