2-[2-(1-but-3-ynylpyridin-1-ium-2-yl)ethynyl]quinoline

C20H15N2+ — CID 91065955

IUPAC2-[2-(1-but-3-ynylpyridin-1-ium-2-yl)ethynyl]quinoline
SMILESC#CCC[n+]1ccccc1C#Cc1ccc2ccccc2n1
InChIInChI=1S/C20H15N2/c1-2-3-15-22-16-7-6-9-19(22)14-13-18-12-11-17-8-4-5-10-20(17)21-18/h1,4-12,16H,3,15H2/q+1
InChIKeyRCQHBNYCFMHOJH-UHFFFAOYSA-N
MW283.35 g/mol
LogP2.95
Rot. Bonds2

About 2-[2-(1-but-3-ynylpyridin-1-ium-2-yl)ethynyl]quinoline

2-[2-(1-but-3-ynylpyridin-1-ium-2-yl)ethynyl]quinoline (PubChem CID 91065955) has the molecular formula C20H15N2+ and a molecular weight of 283.35 g/mol. Its IUPAC name is 2-[2-(1-but-3-ynylpyridin-1-ium-2-yl)ethynyl]quinoline.

Molecular Properties

Compound Name2-[2-(1-but-3-ynylpyridin-1-ium-2-yl)ethynyl]quinoline
PubChem CID91065955
Molecular FormulaC20H15N2+
Molecular Weight283.35 g/mol
Exact Mass283.12
IUPAC Name2-[2-(1-but-3-ynylpyridin-1-ium-2-yl)ethynyl]quinoline
SMILESC#CCC[n+]1ccccc1C#Cc1ccc2ccccc2n1
InChIInChI=1S/C20H15N2/c1-2-3-15-22-16-7-6-9-19(22)14-13-18-12-11-17-8-4-5-10-20(17)21-18/h1,4-12,16H,3,15H2/q+1
InChIKeyRCQHBNYCFMHOJH-UHFFFAOYSA-N
XLogP2.95
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 52.95
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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Related Compounds

2-but-3-ynyl-1-(1-pent-4-ynylpyridin-1-ium-2-yl)isoquinolin-2-ium
CID 89024773
6-(2-quinolin-2-ylethynyl)pyridine-2-carbonitrile
CID 71563215
6-quinolin-2-ylhex-5-yn-1-ol
CID 58269860
2-but-3-ynyl-1-propan-2-ylisoquinolin-2-ium
CID 91339009
2-(2-thiophen-3-ylethynyl)quinoline
CID 71746380
1-quinolin-2-ylpent-4-yn-1-one
CID 63656915
7-quinolin-2-ylhept-1-en-6-yn-3-ol
CID 58269833
1-(1,3-benzothiazol-2-yl)-1-but-3-ynylhydrazine
CID 118066757
CID 89210421
CID 89210421
1-but-3-ynyl-2-hex-1-ynylquinolin-1-ium
CID 50994626
N-methyl-1-quinolin-2-ylbut-3-yn-1-amine
CID 63222554
silver quinolin-2-olate
CID 162166701

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-but-3-ynylpyridin-1-ium-2-yl)ethynyl]quinoline?
The IUPAC name of 2-[2-(1-but-3-ynylpyridin-1-ium-2-yl)ethynyl]quinoline (CID 91065955) is 2-[2-(1-but-3-ynylpyridin-1-ium-2-yl)ethynyl]quinoline.
What is the SMILES notation for 2-[2-(1-but-3-ynylpyridin-1-ium-2-yl)ethynyl]quinoline?
The canonical SMILES for 2-[2-(1-but-3-ynylpyridin-1-ium-2-yl)ethynyl]quinoline is C#CCC[n+]1ccccc1C#Cc1ccc2ccccc2n1.
What is the InChIKey of 2-[2-(1-but-3-ynylpyridin-1-ium-2-yl)ethynyl]quinoline?
The InChIKey is RCQHBNYCFMHOJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N2/c1-2-3-15-22-16-7-6-9-19(22)14-13-18-12-11-17-8-4-5-10-20(17)21-18/h1,4-12,16H,3,15H2/q+1.
What are the key properties of 2-[2-(1-but-3-ynylpyridin-1-ium-2-yl)ethynyl]quinoline?
2-[2-(1-but-3-ynylpyridin-1-ium-2-yl)ethynyl]quinoline has a molecular weight of 283.35 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-but-3-ynylpyridin-1-ium-2-yl)ethynyl]quinoline is sourced from PubChem (CID 91065955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).