2-[3-(2,2-dimethylpropyl)pyridin-1-ium-1-yl]ethanamine

C12H21N2+ — CID 126609116

IUPAC2-[3-(2,2-dimethylpropyl)pyridin-1-ium-1-yl]ethanamine
SMILESCC(C)(C)Cc1ccc[n+](CCN)c1
InChIInChI=1S/C12H21N2/c1-12(2,3)9-11-5-4-7-14(10-11)8-6-13/h4-5,7,10H,6,8-9,13H2,1-3H3/q+1
InChIKeyLSLGIWKKHDTZGJ-UHFFFAOYSA-N
MW193.31 g/mol
LogP1.52
Rot. Bonds3

About 2-[3-(2,2-dimethylpropyl)pyridin-1-ium-1-yl]ethanamine

2-[3-(2,2-dimethylpropyl)pyridin-1-ium-1-yl]ethanamine (PubChem CID 126609116) has the molecular formula C12H21N2+ and a molecular weight of 193.31 g/mol. Its IUPAC name is 2-[3-(2,2-dimethylpropyl)pyridin-1-ium-1-yl]ethanamine.

Molecular Properties

Compound Name2-[3-(2,2-dimethylpropyl)pyridin-1-ium-1-yl]ethanamine
PubChem CID126609116
Molecular FormulaC12H21N2+
Molecular Weight193.31 g/mol
Exact Mass193.17
IUPAC Name2-[3-(2,2-dimethylpropyl)pyridin-1-ium-1-yl]ethanamine
SMILESCC(C)(C)Cc1ccc[n+](CCN)c1
InChIInChI=1S/C12H21N2/c1-12(2,3)9-11-5-4-7-14(10-11)8-6-13/h4-5,7,10H,6,8-9,13H2,1-3H3/q+1
InChIKeyLSLGIWKKHDTZGJ-UHFFFAOYSA-N
XLogP1.52
TPSA29.90 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.31
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

16-[3-[11-[1-(16-aminohexadecyl)pyridin-1-ium-3-yl]undecyl]pyridin-1-ium-1-yl]hexadecan-1-amine
CID 24752806
1-butyl-3-ethylpyridin-1-ium
CID 66672600
1-butyl-3-pentylpyridin-1-ium
CID 11845919
2,2-dimethylpropylbenzene;methanol
CID 157125736
[1-[4-[3-(sulfanylmethyl)pyridin-1-ium-1-yl]butyl]pyridin-1-ium-3-yl]methanethiol dibromide
CID 135365543
3-decyl-1-nonylpyridin-1-ium
CID 69391901
3-butyl-1-pentylpyridin-1-ium fluoride
CID 171571112
3-ethyl-1-octylpyridin-1-ium fluoride
CID 171570850
1-decyl-3-tetradecylpyridin-1-ium
CID 69387489
3-hexadecyl-1-octadecylpyridin-1-ium
CID 69395043
3-butyl-1-hexadecylpyridin-1-ium
CID 69391952
3-butyl-1-heptadecylpyridin-1-ium
CID 69395997

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,2-dimethylpropyl)pyridin-1-ium-1-yl]ethanamine?
The IUPAC name of 2-[3-(2,2-dimethylpropyl)pyridin-1-ium-1-yl]ethanamine (CID 126609116) is 2-[3-(2,2-dimethylpropyl)pyridin-1-ium-1-yl]ethanamine.
What is the SMILES notation for 2-[3-(2,2-dimethylpropyl)pyridin-1-ium-1-yl]ethanamine?
The canonical SMILES for 2-[3-(2,2-dimethylpropyl)pyridin-1-ium-1-yl]ethanamine is CC(C)(C)Cc1ccc[n+](CCN)c1.
What is the InChIKey of 2-[3-(2,2-dimethylpropyl)pyridin-1-ium-1-yl]ethanamine?
The InChIKey is LSLGIWKKHDTZGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N2/c1-12(2,3)9-11-5-4-7-14(10-11)8-6-13/h4-5,7,10H,6,8-9,13H2,1-3H3/q+1.
What are the key properties of 2-[3-(2,2-dimethylpropyl)pyridin-1-ium-1-yl]ethanamine?
2-[3-(2,2-dimethylpropyl)pyridin-1-ium-1-yl]ethanamine has a molecular weight of 193.31 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,2-dimethylpropyl)pyridin-1-ium-1-yl]ethanamine is sourced from PubChem (CID 126609116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).