4-ethynyl-3-methylpyridin-1-ium

C8H8N+ — CID 140695603

IUPAC4-ethynyl-3-methylpyridin-1-ium
SMILESC#Cc1cc[nH+]cc1C
InChIInChI=1S/C8H7N/c1-3-8-4-5-9-6-7(8)2/h1,4-6H,2H3/p+1
InChIKeyUMXBMEVYOBWMBN-UHFFFAOYSA-O
MW118.16 g/mol
LogP0.79
Rot. Bonds

About 4-ethynyl-3-methylpyridin-1-ium

4-ethynyl-3-methylpyridin-1-ium (PubChem CID 140695603) has the molecular formula C8H8N+ and a molecular weight of 118.16 g/mol. Its IUPAC name is 4-ethynyl-3-methylpyridin-1-ium.

Molecular Properties

Compound Name4-ethynyl-3-methylpyridin-1-ium
PubChem CID140695603
Molecular FormulaC8H8N+
Molecular Weight118.16 g/mol
Exact Mass118.07
IUPAC Name4-ethynyl-3-methylpyridin-1-ium
SMILESC#Cc1cc[nH+]cc1C
InChIInChI=1S/C8H7N/c1-3-8-4-5-9-6-7(8)2/h1,4-6H,2H3/p+1
InChIKeyUMXBMEVYOBWMBN-UHFFFAOYSA-O
XLogP0.79
TPSA14.14 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.16
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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4-ethynyl-3-methylbenzaldehyde
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1-ethynyl-2-methyl-4-nitrobenzene
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1-ethynyl-8-methylnaphthalene
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1-ethynyl-2-[4-(2-ethynyl-4,5-dimethylphenyl)buta-1,3-diynyl]-4,5-dimethylbenzene
CID 134885006
1-(4-ethynyl-3-methylphenyl)piperidine
CID 169489218
4-ethynyl-N,N,3-trimethylbenzamide
CID 154827540
1,2-diethynyl-3,5-dimethylbenzene
CID 139658903
1-ethynyl-4-[2-(4-methoxyphenyl)ethynyl]-2-methylbenzene
CID 141349431
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Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-3-methylpyridin-1-ium?
The IUPAC name of 4-ethynyl-3-methylpyridin-1-ium (CID 140695603) is 4-ethynyl-3-methylpyridin-1-ium.
What is the SMILES notation for 4-ethynyl-3-methylpyridin-1-ium?
The canonical SMILES for 4-ethynyl-3-methylpyridin-1-ium is C#Cc1cc[nH+]cc1C.
What is the InChIKey of 4-ethynyl-3-methylpyridin-1-ium?
The InChIKey is UMXBMEVYOBWMBN-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H7N/c1-3-8-4-5-9-6-7(8)2/h1,4-6H,2H3/p+1.
What are the key properties of 4-ethynyl-3-methylpyridin-1-ium?
4-ethynyl-3-methylpyridin-1-ium has a molecular weight of 118.16 g/mol, XLogP of 0.79, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-3-methylpyridin-1-ium is sourced from PubChem (CID 140695603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).