4-propan-2-yl-3H-pyridin-1-ium

C8H12N+ — CID 57080011

IUPAC4-propan-2-yl-3H-pyridin-1-ium
SMILESCC(C)C1=CC=[N+]=CC1
InChIInChI=1S/C8H12N/c1-7(2)8-3-5-9-6-4-8/h3,5-7H,4H2,1-2H3/q+1
InChIKeyUIHFOJSFMCUFET-UHFFFAOYSA-N
MW122.19 g/mol
LogP1.18
Rot. Bonds1

About 4-propan-2-yl-3H-pyridin-1-ium

4-propan-2-yl-3H-pyridin-1-ium (PubChem CID 57080011) has the molecular formula C8H12N+ and a molecular weight of 122.19 g/mol. Its IUPAC name is 4-propan-2-yl-3H-pyridin-1-ium.

Molecular Properties

Compound Name4-propan-2-yl-3H-pyridin-1-ium
PubChem CID57080011
Molecular FormulaC8H12N+
Molecular Weight122.19 g/mol
Exact Mass122.10
IUPAC Name4-propan-2-yl-3H-pyridin-1-ium
SMILESCC(C)C1=CC=[N+]=CC1
InChIInChI=1S/C8H12N/c1-7(2)8-3-5-9-6-4-8/h3,5-7H,4H2,1-2H3/q+1
InChIKeyUIHFOJSFMCUFET-UHFFFAOYSA-N
XLogP1.18
TPSA14.10 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.19
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(S,e)-5-(2-methylbutylidene)-2,3,4,5-tetrahydropyridine
CID 129849200
2-Ethyl-3,5-dimethyl-2,3-dihydropyridine
CID 12478339
(Z)-N-ethyl-3-methylpent-2-en-1-imine
CID 14919843
4-ethyl-3,3-dimethyl-2H-pyridine
CID 21561178
5-Methyl-2,3-dihydropyridine
CID 53854191
3,5-Diethyl-2,3-dihydropyridine
CID 54235037
3,5-Diethyl-2,5-dihydropyridine
CID 57046703
4-ethyl-3H-pyridin-1-ium
CID 57069591
5-methyl-3H-pyridin-1-ium
CID 57233424
3,4-Dimethyl-2,3-dihydropyridine
CID 57300040
1-(4-Methylpent-2-enylideneamino)ethylidenetungsten
CID 58931175
5-Propan-2-yl-2,3-dihydropyridine
CID 59752208

Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yl-3H-pyridin-1-ium?
The IUPAC name of 4-propan-2-yl-3H-pyridin-1-ium (CID 57080011) is 4-propan-2-yl-3H-pyridin-1-ium.
What is the SMILES notation for 4-propan-2-yl-3H-pyridin-1-ium?
The canonical SMILES for 4-propan-2-yl-3H-pyridin-1-ium is CC(C)C1=CC=[N+]=CC1.
What is the InChIKey of 4-propan-2-yl-3H-pyridin-1-ium?
The InChIKey is UIHFOJSFMCUFET-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N/c1-7(2)8-3-5-9-6-4-8/h3,5-7H,4H2,1-2H3/q+1.
What are the key properties of 4-propan-2-yl-3H-pyridin-1-ium?
4-propan-2-yl-3H-pyridin-1-ium has a molecular weight of 122.19 g/mol, XLogP of 1.18, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-3H-pyridin-1-ium is sourced from PubChem (CID 57080011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).