3-hydroxypropyl 2-pyridin-1-ium-1-ylacetate

C10H14NO3+ — CID 58230624

IUPAC3-hydroxypropyl 2-pyridin-1-ium-1-ylacetate
SMILESO=C(C[n+]1ccccc1)OCCCO
InChIInChI=1S/C10H14NO3/c12-7-4-8-14-10(13)9-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-9H2/q+1
InChIKeyLIJWKQKBEHUTIH-UHFFFAOYSA-N
MW196.23 g/mol
LogP-0.10
Rot. Bonds5

About 3-hydroxypropyl 2-pyridin-1-ium-1-ylacetate

3-hydroxypropyl 2-pyridin-1-ium-1-ylacetate (PubChem CID 58230624) has the molecular formula C10H14NO3+ and a molecular weight of 196.23 g/mol. Its IUPAC name is 3-hydroxypropyl 2-pyridin-1-ium-1-ylacetate.

Molecular Properties

Compound Name3-hydroxypropyl 2-pyridin-1-ium-1-ylacetate
PubChem CID58230624
Molecular FormulaC10H14NO3+
Molecular Weight196.23 g/mol
Exact Mass196.10
IUPAC Name3-hydroxypropyl 2-pyridin-1-ium-1-ylacetate
SMILESO=C(C[n+]1ccccc1)OCCCO
InChIInChI=1S/C10H14NO3/c12-7-4-8-14-10(13)9-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-9H2/q+1
InChIKeyLIJWKQKBEHUTIH-UHFFFAOYSA-N
XLogP-0.10
TPSA50.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.23
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxypropyl 2-aminoacetate;hydrochloride
CID 174791685
3-pyridin-1-ium-1-ylpropyl dodecanoate
CID 11142817
1-O-decyl 4-O-(2-pyridin-1-ium-1-ylethyl) butanedioate
CID 100924938
3-hydroxypropyl pyrrole-1-carboxylate
CID 141178734
3-hydroxypropyl 4-methylpentanoate
CID 87401837
3-hydroxypropyl 4-[4-(3-hydroxypropoxy)-4-oxobutoxy]butanoate
CID 158830331
3-hydroxypropyl 2-(disulfanyl)acetate
CID 141243335
6-[4-(5-carboxypentanoyloxy)butoxy]-6-oxohexanoic acid;ethane-1,2-diol
CID 87078345
ethane-1,2-diol;ethene;6-(4-hydroxybutoxy)-6-oxohexanoic acid
CID 87123027
N-carbamoyl-2-pyridin-1-ium-1-ylacetamide
CID 87815999
bis(bis(4-hydroxybutyl) butanedioate);hexanedioic acid
CID 174534613
10-hydroxydecyl 3-sulfanylpropanoate
CID 88779381

Frequently Asked Questions

What is the IUPAC name of 3-hydroxypropyl 2-pyridin-1-ium-1-ylacetate?
The IUPAC name of 3-hydroxypropyl 2-pyridin-1-ium-1-ylacetate (CID 58230624) is 3-hydroxypropyl 2-pyridin-1-ium-1-ylacetate.
What is the SMILES notation for 3-hydroxypropyl 2-pyridin-1-ium-1-ylacetate?
The canonical SMILES for 3-hydroxypropyl 2-pyridin-1-ium-1-ylacetate is O=C(C[n+]1ccccc1)OCCCO.
What is the InChIKey of 3-hydroxypropyl 2-pyridin-1-ium-1-ylacetate?
The InChIKey is LIJWKQKBEHUTIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14NO3/c12-7-4-8-14-10(13)9-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-9H2/q+1.
What are the key properties of 3-hydroxypropyl 2-pyridin-1-ium-1-ylacetate?
3-hydroxypropyl 2-pyridin-1-ium-1-ylacetate has a molecular weight of 196.23 g/mol, XLogP of -0.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxypropyl 2-pyridin-1-ium-1-ylacetate is sourced from PubChem (CID 58230624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).