4-ethynyl-1-propylpyridin-1-ium bromide

C10H12BrN — CID 158330562

IUPAC4-ethynyl-1-propylpyridin-1-ium bromide
SMILESC#Cc1cc[n+](CCC)cc1.[Br-]
InChIInChI=1S/C10H12N.BrH/c1-3-7-11-8-5-10(4-2)6-9-11;/h2,5-6,8-9H,3,7H2,1H3;1H/q+1;/p-1
InChIKeyGPYKYPIXFNMSJD-UHFFFAOYSA-M
MW226.12 g/mol
LogP-1.63
Rot. Bonds2

About 4-ethynyl-1-propylpyridin-1-ium bromide

4-ethynyl-1-propylpyridin-1-ium bromide (PubChem CID 158330562) has the molecular formula C10H12BrN and a molecular weight of 226.12 g/mol. Its IUPAC name is 4-ethynyl-1-propylpyridin-1-ium bromide.

Molecular Properties

Compound Name4-ethynyl-1-propylpyridin-1-ium bromide
PubChem CID158330562
Molecular FormulaC10H12BrN
Molecular Weight226.12 g/mol
Exact Mass225.02
IUPAC Name4-ethynyl-1-propylpyridin-1-ium bromide
SMILESC#Cc1cc[n+](CCC)cc1.[Br-]
InChIInChI=1S/C10H12N.BrH/c1-3-7-11-8-5-10(4-2)6-9-11;/h2,5-6,8-9H,3,7H2,1H3;1H/q+1;/p-1
InChIKeyGPYKYPIXFNMSJD-UHFFFAOYSA-M
XLogP-1.63
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.12
LogP ≤ 5-1.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-1-propylpyridin-1-ium bromide?
The IUPAC name of 4-ethynyl-1-propylpyridin-1-ium bromide (CID 158330562) is 4-ethynyl-1-propylpyridin-1-ium bromide.
What is the SMILES notation for 4-ethynyl-1-propylpyridin-1-ium bromide?
The canonical SMILES for 4-ethynyl-1-propylpyridin-1-ium bromide is C#Cc1cc[n+](CCC)cc1.[Br-].
What is the InChIKey of 4-ethynyl-1-propylpyridin-1-ium bromide?
The InChIKey is GPYKYPIXFNMSJD-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H12N.BrH/c1-3-7-11-8-5-10(4-2)6-9-11;/h2,5-6,8-9H,3,7H2,1H3;1H/q+1;/p-1.
What are the key properties of 4-ethynyl-1-propylpyridin-1-ium bromide?
4-ethynyl-1-propylpyridin-1-ium bromide has a molecular weight of 226.12 g/mol, XLogP of -1.63, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-1-propylpyridin-1-ium bromide is sourced from PubChem (CID 158330562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).