3-(3-ethynylpyridin-1-ium-1-yl)propan-1-amine

C10H13N2+ — CID 172854690

IUPAC3-(3-ethynylpyridin-1-ium-1-yl)propan-1-amine
SMILESC#Cc1ccc[n+](CCCN)c1
InChIInChI=1S/C10H13N2/c1-2-10-5-3-7-12(9-10)8-4-6-11/h1,3,5,7,9H,4,6,8,11H2/q+1
InChIKeyINRJHMIULFICID-UHFFFAOYSA-N
MW161.23 g/mol
LogP0.30
Rot. Bonds3

About 3-(3-ethynylpyridin-1-ium-1-yl)propan-1-amine

3-(3-ethynylpyridin-1-ium-1-yl)propan-1-amine (PubChem CID 172854690) has the molecular formula C10H13N2+ and a molecular weight of 161.23 g/mol. Its IUPAC name is 3-(3-ethynylpyridin-1-ium-1-yl)propan-1-amine.

Molecular Properties

Compound Name3-(3-ethynylpyridin-1-ium-1-yl)propan-1-amine
PubChem CID172854690
Molecular FormulaC10H13N2+
Molecular Weight161.23 g/mol
Exact Mass161.11
IUPAC Name3-(3-ethynylpyridin-1-ium-1-yl)propan-1-amine
SMILESC#Cc1ccc[n+](CCCN)c1
InChIInChI=1S/C10H13N2/c1-2-10-5-3-7-12(9-10)8-4-6-11/h1,3,5,7,9H,4,6,8,11H2/q+1
InChIKeyINRJHMIULFICID-UHFFFAOYSA-N
XLogP0.30
TPSA29.90 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.23
LogP ≤ 50.30
H-Bond Donors ≤ 51
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

1-(3-aminopropyl)-N-methylpyridin-1-ium-3-amine
CID 154697359
16-[3-[11-[1-(16-aminohexadecyl)pyridin-1-ium-3-yl]undecyl]pyridin-1-ium-1-yl]hexadecan-1-amine
CID 24752806
1-(3-phenylpropyl)pyridin-1-ium-3-carbonitrile
CID 18725022
6-[(3-ethynylpyridin-1-ium-1-yl)methyl]-1H-pyrimidine-2,4-dione
CID 157268958
3-[3-[[1-(3-aminopropyl)pyridin-1-ium-3-yl]methyl]imidazol-3-ium-1-yl]propan-1-amine
CID 139242308
1-(2-cyanoethyl)pyridin-1-ium-3-carbonitrile bromide
CID 67958606
1-[3-(3-oxidopyridin-1-ium-1-yl)propyl]pyridin-1-ium-3-olate
CID 4262291
3-(4-methylpyridin-1-ium-1-yl)propan-1-amine bromide
CID 162340463
1-butyl-3-methylpyridin-1-ium chloride
CID 19876500
3-methyl-1-nonadecylpyridin-1-ium
CID 69388390
1-butyl-3-ethylpyridin-1-ium
CID 66672600
1-[1-(3-aminopropyl)pyridin-1-ium-4-yl]ethanol
CID 20802811

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethynylpyridin-1-ium-1-yl)propan-1-amine?
The IUPAC name of 3-(3-ethynylpyridin-1-ium-1-yl)propan-1-amine (CID 172854690) is 3-(3-ethynylpyridin-1-ium-1-yl)propan-1-amine.
What is the SMILES notation for 3-(3-ethynylpyridin-1-ium-1-yl)propan-1-amine?
The canonical SMILES for 3-(3-ethynylpyridin-1-ium-1-yl)propan-1-amine is C#Cc1ccc[n+](CCCN)c1.
What is the InChIKey of 3-(3-ethynylpyridin-1-ium-1-yl)propan-1-amine?
The InChIKey is INRJHMIULFICID-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N2/c1-2-10-5-3-7-12(9-10)8-4-6-11/h1,3,5,7,9H,4,6,8,11H2/q+1.
What are the key properties of 3-(3-ethynylpyridin-1-ium-1-yl)propan-1-amine?
3-(3-ethynylpyridin-1-ium-1-yl)propan-1-amine has a molecular weight of 161.23 g/mol, XLogP of 0.30, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethynylpyridin-1-ium-1-yl)propan-1-amine is sourced from PubChem (CID 172854690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).