1-[9-(3-hydroxypyridin-1-ium-1-yl)nonyl]pyridin-1-ium-3-ol

C19H28N2O2+2 — CID 24844723

IUPAC1-[9-(3-hydroxypyridin-1-ium-1-yl)nonyl]pyridin-1-ium-3-ol
SMILESOc1ccc[n+](CCCCCCCCC[n+]2cccc(O)c2)c1
InChIInChI=1S/C19H26N2O2/c22-18-10-8-14-20(16-18)12-6-4-2-1-3-5-7-13-21-15-9-11-19(23)17-21/h8-11,14-17H,1-7,12-13H2/p+2
InChIKeyMNAOXXLXCWJNKJ-UHFFFAOYSA-P
MW316.44 g/mol
LogP3.10
Rot. Bonds10

About 1-[9-(3-hydroxypyridin-1-ium-1-yl)nonyl]pyridin-1-ium-3-ol

1-[9-(3-hydroxypyridin-1-ium-1-yl)nonyl]pyridin-1-ium-3-ol (PubChem CID 24844723) has the molecular formula C19H28N2O2+2 and a molecular weight of 316.44 g/mol. Its IUPAC name is 1-[9-(3-hydroxypyridin-1-ium-1-yl)nonyl]pyridin-1-ium-3-ol.

Molecular Properties

Compound Name1-[9-(3-hydroxypyridin-1-ium-1-yl)nonyl]pyridin-1-ium-3-ol
PubChem CID24844723
Molecular FormulaC19H28N2O2+2
Molecular Weight316.44 g/mol
Exact Mass316.21
IUPAC Name1-[9-(3-hydroxypyridin-1-ium-1-yl)nonyl]pyridin-1-ium-3-ol
SMILESOc1ccc[n+](CCCCCCCCC[n+]2cccc(O)c2)c1
InChIInChI=1S/C19H26N2O2/c22-18-10-8-14-20(16-18)12-6-4-2-1-3-5-7-13-21-15-9-11-19(23)17-21/h8-11,14-17H,1-7,12-13H2/p+2
InChIKeyMNAOXXLXCWJNKJ-UHFFFAOYSA-P
XLogP3.10
TPSA48.22 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of 1-[9-(3-hydroxypyridin-1-ium-1-yl)nonyl]pyridin-1-ium-3-ol?
The IUPAC name of 1-[9-(3-hydroxypyridin-1-ium-1-yl)nonyl]pyridin-1-ium-3-ol (CID 24844723) is 1-[9-(3-hydroxypyridin-1-ium-1-yl)nonyl]pyridin-1-ium-3-ol.
What is the SMILES notation for 1-[9-(3-hydroxypyridin-1-ium-1-yl)nonyl]pyridin-1-ium-3-ol?
The canonical SMILES for 1-[9-(3-hydroxypyridin-1-ium-1-yl)nonyl]pyridin-1-ium-3-ol is Oc1ccc[n+](CCCCCCCCC[n+]2cccc(O)c2)c1.
What is the InChIKey of 1-[9-(3-hydroxypyridin-1-ium-1-yl)nonyl]pyridin-1-ium-3-ol?
The InChIKey is MNAOXXLXCWJNKJ-UHFFFAOYSA-P. The full InChI is InChI=1S/C19H26N2O2/c22-18-10-8-14-20(16-18)12-6-4-2-1-3-5-7-13-21-15-9-11-19(23)17-21/h8-11,14-17H,1-7,12-13H2/p+2.
What are the key properties of 1-[9-(3-hydroxypyridin-1-ium-1-yl)nonyl]pyridin-1-ium-3-ol?
1-[9-(3-hydroxypyridin-1-ium-1-yl)nonyl]pyridin-1-ium-3-ol has a molecular weight of 316.44 g/mol, XLogP of 3.10, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9-(3-hydroxypyridin-1-ium-1-yl)nonyl]pyridin-1-ium-3-ol is sourced from PubChem (CID 24844723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).