3-(2-methylpropyl)-1-propan-2-ylpyridin-1-ium

C12H20N+ — CID 123389561

IUPAC3-(2-methylpropyl)-1-propan-2-ylpyridin-1-ium
SMILESCC(C)Cc1ccc[n+](C(C)C)c1
InChIInChI=1S/C12H20N/c1-10(2)8-12-6-5-7-13(9-12)11(3)4/h5-7,9-11H,8H2,1-4H3/q+1
InChIKeyXLFMSTJYKHKWLB-UHFFFAOYSA-N
MW178.30 g/mol
LogP2.75
Rot. Bonds3

About 3-(2-methylpropyl)-1-propan-2-ylpyridin-1-ium

3-(2-methylpropyl)-1-propan-2-ylpyridin-1-ium (PubChem CID 123389561) has the molecular formula C12H20N+ and a molecular weight of 178.30 g/mol. Its IUPAC name is 3-(2-methylpropyl)-1-propan-2-ylpyridin-1-ium.

Molecular Properties

Compound Name3-(2-methylpropyl)-1-propan-2-ylpyridin-1-ium
PubChem CID123389561
Molecular FormulaC12H20N+
Molecular Weight178.30 g/mol
Exact Mass178.16
IUPAC Name3-(2-methylpropyl)-1-propan-2-ylpyridin-1-ium
SMILESCC(C)Cc1ccc[n+](C(C)C)c1
InChIInChI=1S/C12H20N/c1-10(2)8-12-6-5-7-13(9-12)11(3)4/h5-7,9-11H,8H2,1-4H3/q+1
InChIKeyXLFMSTJYKHKWLB-UHFFFAOYSA-N
XLogP2.75
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.30
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

ethane;2-methylpropylbenzene
CID 162200929
[3-(2-methylpropyl)pyridin-1-ium-1-yl]methyl benzoate
CID 118547258
1-(1-oxidopyridin-1-ium-3-yl)propan-2-ol
CID 175113200
ethane;1-fluoro-3-(2-methylpropyl)benzene
CID 142079473
1-deuterio-2-(2-methylpropyl)benzene
CID 18666415
1-(2-methylpropyl)-4-(2-phenylethyl)benzene
CID 56625667
3-(5-benzyl-1H-pyrazol-3-yl)-1-propan-2-ylpyridin-1-ium bromide
CID 10155303
1-fluoro-4-(2-methylpropyl)benzene;2-methylpropylbenzene
CID 145233135
formic acid;2-methylpropylbenzene
CID 162001374
1-iodo-3-(2-methylpropyl)benzene
CID 18417600
methane;2-methylpropylbenzene;pentane
CID 162015938
1-ethyl-4-(2-methylpropyl)benzene;methane;propane
CID 154659572

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropyl)-1-propan-2-ylpyridin-1-ium?
The IUPAC name of 3-(2-methylpropyl)-1-propan-2-ylpyridin-1-ium (CID 123389561) is 3-(2-methylpropyl)-1-propan-2-ylpyridin-1-ium.
What is the SMILES notation for 3-(2-methylpropyl)-1-propan-2-ylpyridin-1-ium?
The canonical SMILES for 3-(2-methylpropyl)-1-propan-2-ylpyridin-1-ium is CC(C)Cc1ccc[n+](C(C)C)c1.
What is the InChIKey of 3-(2-methylpropyl)-1-propan-2-ylpyridin-1-ium?
The InChIKey is XLFMSTJYKHKWLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N/c1-10(2)8-12-6-5-7-13(9-12)11(3)4/h5-7,9-11H,8H2,1-4H3/q+1.
What are the key properties of 3-(2-methylpropyl)-1-propan-2-ylpyridin-1-ium?
3-(2-methylpropyl)-1-propan-2-ylpyridin-1-ium has a molecular weight of 178.30 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropyl)-1-propan-2-ylpyridin-1-ium is sourced from PubChem (CID 123389561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).