4-[6-(3-hydroxy-1-methylpyridin-1-ium-4-yl)-2-pyridinyl]-1-methylpyridin-1-ium-3-ol

C17H17N3O2+2 — CID 135482294

IUPAC4-[6-(3-hydroxy-1-methylpyridin-1-ium-4-yl)-2-pyridinyl]-1-methylpyridin-1-ium-3-ol
SMILESC[n+]1ccc(-c2cccc(-c3cc[n+](C)cc3O)n2)c(O)c1
InChIInChI=1S/C17H15N3O2/c1-19-8-6-12(16(21)10-19)14-4-3-5-15(18-14)13-7-9-20(2)11-17(13)22/h3-11H,1-2H3/p+2
InChIKeyPDZUILJGGPVODY-UHFFFAOYSA-P
MW295.34 g/mol
LogP1.48
Rot. Bonds2

About 4-[6-(3-hydroxy-1-methylpyridin-1-ium-4-yl)-2-pyridinyl]-1-methylpyridin-1-ium-3-ol

4-[6-(3-hydroxy-1-methylpyridin-1-ium-4-yl)-2-pyridinyl]-1-methylpyridin-1-ium-3-ol (PubChem CID 135482294) has the molecular formula C17H17N3O2+2 and a molecular weight of 295.34 g/mol. Its IUPAC name is 4-[6-(3-hydroxy-1-methylpyridin-1-ium-4-yl)-2-pyridinyl]-1-methylpyridin-1-ium-3-ol.

Molecular Properties

Compound Name4-[6-(3-hydroxy-1-methylpyridin-1-ium-4-yl)-2-pyridinyl]-1-methylpyridin-1-ium-3-ol
PubChem CID135482294
Molecular FormulaC17H17N3O2+2
Molecular Weight295.34 g/mol
Exact Mass295.13
IUPAC Name4-[6-(3-hydroxy-1-methylpyridin-1-ium-4-yl)-2-pyridinyl]-1-methylpyridin-1-ium-3-ol
SMILESC[n+]1ccc(-c2cccc(-c3cc[n+](C)cc3O)n2)c(O)c1
InChIInChI=1S/C17H15N3O2/c1-19-8-6-12(16(21)10-19)14-4-3-5-15(18-14)13-7-9-20(2)11-17(13)22/h3-11H,1-2H3/p+2
InChIKeyPDZUILJGGPVODY-UHFFFAOYSA-P
XLogP1.48
TPSA61.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[6-[6-(2-hydroxy-4-methylphenyl)-2-pyridinyl]-2-pyridinyl]-5-methylphenol
CID 135544149
acetic acid;2-[6-[6-(2-hydroxyphenyl)-2-pyridinyl]-2-pyridinyl]phenol;manganese;methane
CID 158800037
2-[6-[6-(2-hydroxy-5-methylphenyl)-2-pyridinyl]-2-pyridinyl]-4-methylphenol;manganese(3+);trichloride
CID 160934491
2-(6-fluoro-2-pyridinyl)phenol
CID 136595488
3-[6-[6-(3-hydroxynaphthalen-2-yl)-2-pyridinyl]-2-pyridinyl]naphthalen-2-ol;platinum
CID 135975700
4-ethyl-2-[6-[6-(5-ethyl-2-hydroxyphenyl)-2-pyridinyl]-2-pyridinyl]phenol;manganese(3+);trichloride
CID 158793736
methyl 3-hydroxy-4-(6-methyl-2-pyridinyl)benzoate
CID 145449122
4-(aminomethyl)-1-methylpyridin-1-ium-3-ol chloride
CID 164552846
nickel;2-[6-(6-phenyl-2-pyridinyl)-2-pyridinyl]phenol
CID 153499066
carbanide;hafnium;2-[2-[6-[2-(2-hydroxy-5-methylphenyl)phenyl]-2-pyridinyl]phenyl]-4-methylphenol
CID 154622877
acetic acid;4-ethyl-2-[6-[6-(5-ethyl-2-hydroxyphenyl)-2-pyridinyl]-2-pyridinyl]phenol;manganese
CID 135673421
bis[(3-hydroxy-1-methylpyridin-1-ium-4-yl)methyl]phosphinic acid
CID 22943279

Frequently Asked Questions

What is the IUPAC name of 4-[6-(3-hydroxy-1-methylpyridin-1-ium-4-yl)-2-pyridinyl]-1-methylpyridin-1-ium-3-ol?
The IUPAC name of 4-[6-(3-hydroxy-1-methylpyridin-1-ium-4-yl)-2-pyridinyl]-1-methylpyridin-1-ium-3-ol (CID 135482294) is 4-[6-(3-hydroxy-1-methylpyridin-1-ium-4-yl)-2-pyridinyl]-1-methylpyridin-1-ium-3-ol.
What is the SMILES notation for 4-[6-(3-hydroxy-1-methylpyridin-1-ium-4-yl)-2-pyridinyl]-1-methylpyridin-1-ium-3-ol?
The canonical SMILES for 4-[6-(3-hydroxy-1-methylpyridin-1-ium-4-yl)-2-pyridinyl]-1-methylpyridin-1-ium-3-ol is C[n+]1ccc(-c2cccc(-c3cc[n+](C)cc3O)n2)c(O)c1.
What is the InChIKey of 4-[6-(3-hydroxy-1-methylpyridin-1-ium-4-yl)-2-pyridinyl]-1-methylpyridin-1-ium-3-ol?
The InChIKey is PDZUILJGGPVODY-UHFFFAOYSA-P. The full InChI is InChI=1S/C17H15N3O2/c1-19-8-6-12(16(21)10-19)14-4-3-5-15(18-14)13-7-9-20(2)11-17(13)22/h3-11H,1-2H3/p+2.
What are the key properties of 4-[6-(3-hydroxy-1-methylpyridin-1-ium-4-yl)-2-pyridinyl]-1-methylpyridin-1-ium-3-ol?
4-[6-(3-hydroxy-1-methylpyridin-1-ium-4-yl)-2-pyridinyl]-1-methylpyridin-1-ium-3-ol has a molecular weight of 295.34 g/mol, XLogP of 1.48, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(3-hydroxy-1-methylpyridin-1-ium-4-yl)-2-pyridinyl]-1-methylpyridin-1-ium-3-ol is sourced from PubChem (CID 135482294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).