1-propylpyridin-1-ium bromide

C8H12BrN — CID 2733701

IUPAC1-propylpyridin-1-ium bromide
SMILESCCC[n+]1ccccc1.[Br-]
InChIInChI=1S/C8H12N.BrH/c1-2-6-9-7-4-3-5-8-9;/h3-5,7-8H,2,6H2,1H3;1H/q+1;/p-1
InChIKeySAORNRFCWXEYSW-UHFFFAOYSA-M
MW202.10 g/mol
LogP-1.61
Rot. Bonds2

About 1-propylpyridin-1-ium bromide

1-propylpyridin-1-ium bromide (PubChem CID 2733701) has the molecular formula C8H12BrN and a molecular weight of 202.10 g/mol. Its IUPAC name is 1-propylpyridin-1-ium bromide.

Molecular Properties

Compound Name1-propylpyridin-1-ium bromide
PubChem CID2733701
Molecular FormulaC8H12BrN
Molecular Weight202.10 g/mol
Exact Mass201.02
IUPAC Name1-propylpyridin-1-ium bromide
SMILESCCC[n+]1ccccc1.[Br-]
InChIInChI=1S/C8H12N.BrH/c1-2-6-9-7-4-3-5-8-9;/h3-5,7-8H,2,6H2,1H3;1H/q+1;/p-1
InChIKeySAORNRFCWXEYSW-UHFFFAOYSA-M
XLogP-1.61
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.10
LogP ≤ 5-1.61
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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Frequently Asked Questions

What is the IUPAC name of 1-propylpyridin-1-ium bromide?
The IUPAC name of 1-propylpyridin-1-ium bromide (CID 2733701) is 1-propylpyridin-1-ium bromide.
What is the SMILES notation for 1-propylpyridin-1-ium bromide?
The canonical SMILES for 1-propylpyridin-1-ium bromide is CCC[n+]1ccccc1.[Br-].
What is the InChIKey of 1-propylpyridin-1-ium bromide?
The InChIKey is SAORNRFCWXEYSW-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H12N.BrH/c1-2-6-9-7-4-3-5-8-9;/h3-5,7-8H,2,6H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-propylpyridin-1-ium bromide?
1-propylpyridin-1-ium bromide has a molecular weight of 202.10 g/mol, XLogP of -1.61, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propylpyridin-1-ium bromide is sourced from PubChem (CID 2733701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).