1-[3-(2-ethynylphenyl)prop-2-ynyl]-4-methoxypyridin-1-ium

C17H14NO+ — CID 135078172

IUPAC1-[3-(2-ethynylphenyl)prop-2-ynyl]-4-methoxypyridin-1-ium
SMILESC#Cc1ccccc1C#CC[n+]1ccc(OC)cc1
InChIInChI=1S/C17H14NO/c1-3-15-7-4-5-8-16(15)9-6-12-18-13-10-17(19-2)11-14-18/h1,4-5,7-8,10-11,13-14H,12H2,2H3/q+1
InChIKeyXPZYJRSWUVFJEZ-UHFFFAOYSA-N
MW248.30 g/mol
LogP2.02
Rot. Bonds2

About 1-[3-(2-ethynylphenyl)prop-2-ynyl]-4-methoxypyridin-1-ium

1-[3-(2-ethynylphenyl)prop-2-ynyl]-4-methoxypyridin-1-ium (PubChem CID 135078172) has the molecular formula C17H14NO+ and a molecular weight of 248.30 g/mol. Its IUPAC name is 1-[3-(2-ethynylphenyl)prop-2-ynyl]-4-methoxypyridin-1-ium.

Molecular Properties

Compound Name1-[3-(2-ethynylphenyl)prop-2-ynyl]-4-methoxypyridin-1-ium
PubChem CID135078172
Molecular FormulaC17H14NO+
Molecular Weight248.30 g/mol
Exact Mass248.11
IUPAC Name1-[3-(2-ethynylphenyl)prop-2-ynyl]-4-methoxypyridin-1-ium
SMILESC#Cc1ccccc1C#CC[n+]1ccc(OC)cc1
InChIInChI=1S/C17H14NO/c1-3-15-7-4-5-8-16(15)9-6-12-18-13-10-17(19-2)11-14-18/h1,4-5,7-8,10-11,13-14H,12H2,2H3/q+1
InChIKeyXPZYJRSWUVFJEZ-UHFFFAOYSA-N
XLogP2.02
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1-[3-(2-ethynylphenyl)prop-2-ynyl]-4-methoxypyridin-1-ium?
The IUPAC name of 1-[3-(2-ethynylphenyl)prop-2-ynyl]-4-methoxypyridin-1-ium (CID 135078172) is 1-[3-(2-ethynylphenyl)prop-2-ynyl]-4-methoxypyridin-1-ium.
What is the SMILES notation for 1-[3-(2-ethynylphenyl)prop-2-ynyl]-4-methoxypyridin-1-ium?
The canonical SMILES for 1-[3-(2-ethynylphenyl)prop-2-ynyl]-4-methoxypyridin-1-ium is C#Cc1ccccc1C#CC[n+]1ccc(OC)cc1.
What is the InChIKey of 1-[3-(2-ethynylphenyl)prop-2-ynyl]-4-methoxypyridin-1-ium?
The InChIKey is XPZYJRSWUVFJEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14NO/c1-3-15-7-4-5-8-16(15)9-6-12-18-13-10-17(19-2)11-14-18/h1,4-5,7-8,10-11,13-14H,12H2,2H3/q+1.
What are the key properties of 1-[3-(2-ethynylphenyl)prop-2-ynyl]-4-methoxypyridin-1-ium?
1-[3-(2-ethynylphenyl)prop-2-ynyl]-4-methoxypyridin-1-ium has a molecular weight of 248.30 g/mol, XLogP of 2.02, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-ethynylphenyl)prop-2-ynyl]-4-methoxypyridin-1-ium is sourced from PubChem (CID 135078172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).