3-(4-aminopyridin-1-ium-1-yl)propane-1,2-diol

C8H13N2O2+ — CID 3137644

IUPAC3-(4-aminopyridin-1-ium-1-yl)propane-1,2-diol
SMILESNc1cc[n+](CC(O)CO)cc1
InChIInChI=1S/C8H12N2O2/c9-7-1-3-10(4-2-7)5-8(12)6-11/h1-4,8-9,11-12H,5-6H2/p+1
InChIKeyAZTYBIYUJJPTTA-UHFFFAOYSA-O
MW169.20 g/mol
LogP-1.09
Rot. Bonds3

About 3-(4-aminopyridin-1-ium-1-yl)propane-1,2-diol

3-(4-aminopyridin-1-ium-1-yl)propane-1,2-diol (PubChem CID 3137644) has the molecular formula C8H13N2O2+ and a molecular weight of 169.20 g/mol. Its IUPAC name is 3-(4-aminopyridin-1-ium-1-yl)propane-1,2-diol.

Molecular Properties

Compound Name3-(4-aminopyridin-1-ium-1-yl)propane-1,2-diol
PubChem CID3137644
Molecular FormulaC8H13N2O2+
Molecular Weight169.20 g/mol
Exact Mass169.10
IUPAC Name3-(4-aminopyridin-1-ium-1-yl)propane-1,2-diol
SMILESNc1cc[n+](CC(O)CO)cc1
InChIInChI=1S/C8H12N2O2/c9-7-1-3-10(4-2-7)5-8(12)6-11/h1-4,8-9,11-12H,5-6H2/p+1
InChIKeyAZTYBIYUJJPTTA-UHFFFAOYSA-O
XLogP-1.09
TPSA70.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.20
LogP ≤ 5-1.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-aminopyridin-1-ium-1-yl)propane-1,2-diol?
The IUPAC name of 3-(4-aminopyridin-1-ium-1-yl)propane-1,2-diol (CID 3137644) is 3-(4-aminopyridin-1-ium-1-yl)propane-1,2-diol.
What is the SMILES notation for 3-(4-aminopyridin-1-ium-1-yl)propane-1,2-diol?
The canonical SMILES for 3-(4-aminopyridin-1-ium-1-yl)propane-1,2-diol is Nc1cc[n+](CC(O)CO)cc1.
What is the InChIKey of 3-(4-aminopyridin-1-ium-1-yl)propane-1,2-diol?
The InChIKey is AZTYBIYUJJPTTA-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H12N2O2/c9-7-1-3-10(4-2-7)5-8(12)6-11/h1-4,8-9,11-12H,5-6H2/p+1.
What are the key properties of 3-(4-aminopyridin-1-ium-1-yl)propane-1,2-diol?
3-(4-aminopyridin-1-ium-1-yl)propane-1,2-diol has a molecular weight of 169.20 g/mol, XLogP of -1.09, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminopyridin-1-ium-1-yl)propane-1,2-diol is sourced from PubChem (CID 3137644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).