1-[3-(3-oxidopyridin-1-ium-1-yl)propyl]pyridin-1-ium-3-olate

C13H14N2O2 — CID 4262291

IUPAC1-[3-(3-oxidopyridin-1-ium-1-yl)propyl]pyridin-1-ium-3-olate
SMILES[O-]c1ccc[n+](CCC[n+]2cccc([O-])c2)c1
InChIInChI=1S/C13H14N2O2/c16-12-4-1-6-14(10-12)8-3-9-15-7-2-5-13(17)11-15/h1-2,4-7,10-11H,3,8-9H2
InChIKeyKHLFBOPCMJZWHX-UHFFFAOYSA-N
MW230.27 g/mol
LogP-0.50
Rot. Bonds4

About 1-[3-(3-oxidopyridin-1-ium-1-yl)propyl]pyridin-1-ium-3-olate

1-[3-(3-oxidopyridin-1-ium-1-yl)propyl]pyridin-1-ium-3-olate (PubChem CID 4262291) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is 1-[3-(3-oxidopyridin-1-ium-1-yl)propyl]pyridin-1-ium-3-olate.

Molecular Properties

Compound Name1-[3-(3-oxidopyridin-1-ium-1-yl)propyl]pyridin-1-ium-3-olate
PubChem CID4262291
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name1-[3-(3-oxidopyridin-1-ium-1-yl)propyl]pyridin-1-ium-3-olate
SMILES[O-]c1ccc[n+](CCC[n+]2cccc([O-])c2)c1
InChIInChI=1S/C13H14N2O2/c16-12-4-1-6-14(10-12)8-3-9-15-7-2-5-13(17)11-15/h1-2,4-7,10-11H,3,8-9H2
InChIKeyKHLFBOPCMJZWHX-UHFFFAOYSA-N
XLogP-0.50
TPSA53.88 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 5-0.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[9-(3-hydroxypyridin-1-ium-1-yl)nonyl]pyridin-1-ium-3-ol
CID 24844723
3-methyl-1-[11-(3-methylpyridin-1-ium-1-yl)undecyl]pyridin-1-ium diiodide
CID 46890477
1-butyl-3-methylpyridin-1-ium;molecular bromine;bromide
CID 25241724
[1-[4-[3-(sulfanylmethyl)pyridin-1-ium-1-yl]butyl]pyridin-1-ium-3-yl]methanethiol dibromide
CID 135365543
1-butyl-3-methylpyridin-1-ium chloride
CID 19876500
3-methyl-1-nonadecylpyridin-1-ium
CID 69388390
4-(3-pyridin-1-ium-1-ylpropyl)phenolate
CID 101142050
1-butyl-3-ethylpyridin-1-ium
CID 66672600
1-tetradecyl-3-(1-tetradecylpyridin-1-ium-3-yl)pyridin-1-ium dibromide
CID 118708472
3-bromo-1-butylpyridin-1-ium iodide
CID 139697439
1-butyl-3-pentylpyridin-1-ium
CID 11845919
1-(3-pyridin-1-ium-1-ylpropyl)pyridin-1-ium diperchlorate
CID 45047883

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-oxidopyridin-1-ium-1-yl)propyl]pyridin-1-ium-3-olate?
The IUPAC name of 1-[3-(3-oxidopyridin-1-ium-1-yl)propyl]pyridin-1-ium-3-olate (CID 4262291) is 1-[3-(3-oxidopyridin-1-ium-1-yl)propyl]pyridin-1-ium-3-olate.
What is the SMILES notation for 1-[3-(3-oxidopyridin-1-ium-1-yl)propyl]pyridin-1-ium-3-olate?
The canonical SMILES for 1-[3-(3-oxidopyridin-1-ium-1-yl)propyl]pyridin-1-ium-3-olate is [O-]c1ccc[n+](CCC[n+]2cccc([O-])c2)c1.
What is the InChIKey of 1-[3-(3-oxidopyridin-1-ium-1-yl)propyl]pyridin-1-ium-3-olate?
The InChIKey is KHLFBOPCMJZWHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c16-12-4-1-6-14(10-12)8-3-9-15-7-2-5-13(17)11-15/h1-2,4-7,10-11H,3,8-9H2.
What are the key properties of 1-[3-(3-oxidopyridin-1-ium-1-yl)propyl]pyridin-1-ium-3-olate?
1-[3-(3-oxidopyridin-1-ium-1-yl)propyl]pyridin-1-ium-3-olate has a molecular weight of 230.27 g/mol, XLogP of -0.50, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-oxidopyridin-1-ium-1-yl)propyl]pyridin-1-ium-3-olate is sourced from PubChem (CID 4262291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).