4-pyrrolidin-1-ylpyridin-1-ium bromide

C9H13BrN2 — CID 172867849

IUPAC4-pyrrolidin-1-ylpyridin-1-ium bromide
SMILES[Br-].c1cc(N2CCCC2)cc[nH+]1
InChIInChI=1S/C9H12N2.BrH/c1-2-8-11(7-1)9-3-5-10-6-4-9;/h3-6H,1-2,7-8H2;1H
InChIKeyXSWZNWHBMUXXQJ-UHFFFAOYSA-N
MW229.12 g/mol
LogP-1.90
Rot. Bonds1

About 4-pyrrolidin-1-ylpyridin-1-ium bromide

4-pyrrolidin-1-ylpyridin-1-ium bromide (PubChem CID 172867849) has the molecular formula C9H13BrN2 and a molecular weight of 229.12 g/mol. Its IUPAC name is 4-pyrrolidin-1-ylpyridin-1-ium bromide.

Molecular Properties

Compound Name4-pyrrolidin-1-ylpyridin-1-ium bromide
PubChem CID172867849
Molecular FormulaC9H13BrN2
Molecular Weight229.12 g/mol
Exact Mass228.03
IUPAC Name4-pyrrolidin-1-ylpyridin-1-ium bromide
SMILES[Br-].c1cc(N2CCCC2)cc[nH+]1
InChIInChI=1S/C9H12N2.BrH/c1-2-8-11(7-1)9-3-5-10-6-4-9;/h3-6H,1-2,7-8H2;1H
InChIKeyXSWZNWHBMUXXQJ-UHFFFAOYSA-N
XLogP-1.90
TPSA17.38 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.12
LogP ≤ 5-1.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-piperidin-1-ylpyridin-1-ium
CID 5251844
4-pyrrolidin-1-ylpyridin-1-ium iodide
CID 71117930
ethanamine;4-piperidin-1-ylpyridin-1-ium
CID 142565329
1,16-diazatricyclo[14.14.4.231,34]hexatriaconta-31,33,35-triene
CID 177496449
1-pyridin-1-ium-4-ylpiperazin-4-ium dichloride
CID 172704458
4-(azepan-1-yl)aniline;dihydrochloride
CID 16640674
4-(azepan-1-yl)aniline;hydrochloride
CID 6603137
4-(4-pyrrolidin-1-ylphenyl)morpholine
CID 67305085
4-pyrrolidin-1-ylpyridine
CID 158456628
4-(4-piperidin-1-ylphenyl)aniline
CID 45277459
1-(3,5-dideuteriophenyl)pyrrolidine
CID 175933366
lithium 1-phenylpyrrolidine
CID 177424093

Frequently Asked Questions

What is the IUPAC name of 4-pyrrolidin-1-ylpyridin-1-ium bromide?
The IUPAC name of 4-pyrrolidin-1-ylpyridin-1-ium bromide (CID 172867849) is 4-pyrrolidin-1-ylpyridin-1-ium bromide.
What is the SMILES notation for 4-pyrrolidin-1-ylpyridin-1-ium bromide?
The canonical SMILES for 4-pyrrolidin-1-ylpyridin-1-ium bromide is [Br-].c1cc(N2CCCC2)cc[nH+]1.
What is the InChIKey of 4-pyrrolidin-1-ylpyridin-1-ium bromide?
The InChIKey is XSWZNWHBMUXXQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2.BrH/c1-2-8-11(7-1)9-3-5-10-6-4-9;/h3-6H,1-2,7-8H2;1H.
What are the key properties of 4-pyrrolidin-1-ylpyridin-1-ium bromide?
4-pyrrolidin-1-ylpyridin-1-ium bromide has a molecular weight of 229.12 g/mol, XLogP of -1.90, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyrrolidin-1-ylpyridin-1-ium bromide is sourced from PubChem (CID 172867849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).