4-[(4-butan-2-ylpyridin-1-ium-1-yl)methyl]benzene-1,2-diol

C16H20NO2+ — CID 134553375

IUPAC4-[(4-butan-2-ylpyridin-1-ium-1-yl)methyl]benzene-1,2-diol
SMILESCCC(C)c1cc[n+](Cc2ccc(O)c(O)c2)cc1
InChIInChI=1S/C16H19NO2/c1-3-12(2)14-6-8-17(9-7-14)11-13-4-5-15(18)16(19)10-13/h4-10,12H,3,11H2,1-2H3,(H-,18,19)/p+1
InChIKeyWODAUMXXGNKEFF-UHFFFAOYSA-O
MW258.34 g/mol
LogP2.95
Rot. Bonds4

About 4-[(4-butan-2-ylpyridin-1-ium-1-yl)methyl]benzene-1,2-diol

4-[(4-butan-2-ylpyridin-1-ium-1-yl)methyl]benzene-1,2-diol (PubChem CID 134553375) has the molecular formula C16H20NO2+ and a molecular weight of 258.34 g/mol. Its IUPAC name is 4-[(4-butan-2-ylpyridin-1-ium-1-yl)methyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[(4-butan-2-ylpyridin-1-ium-1-yl)methyl]benzene-1,2-diol
PubChem CID134553375
Molecular FormulaC16H20NO2+
Molecular Weight258.34 g/mol
Exact Mass258.15
IUPAC Name4-[(4-butan-2-ylpyridin-1-ium-1-yl)methyl]benzene-1,2-diol
SMILESCCC(C)c1cc[n+](Cc2ccc(O)c(O)c2)cc1
InChIInChI=1S/C16H19NO2/c1-3-12(2)14-6-8-17(9-7-14)11-13-4-5-15(18)16(19)10-13/h4-10,12H,3,11H2,1-2H3,(H-,18,19)/p+1
InChIKeyWODAUMXXGNKEFF-UHFFFAOYSA-O
XLogP2.95
TPSA44.34 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-butan-2-ylpyridin-1-ium-1-yl)methyl]benzene-1,2-diol?
The IUPAC name of 4-[(4-butan-2-ylpyridin-1-ium-1-yl)methyl]benzene-1,2-diol (CID 134553375) is 4-[(4-butan-2-ylpyridin-1-ium-1-yl)methyl]benzene-1,2-diol.
What is the SMILES notation for 4-[(4-butan-2-ylpyridin-1-ium-1-yl)methyl]benzene-1,2-diol?
The canonical SMILES for 4-[(4-butan-2-ylpyridin-1-ium-1-yl)methyl]benzene-1,2-diol is CCC(C)c1cc[n+](Cc2ccc(O)c(O)c2)cc1.
What is the InChIKey of 4-[(4-butan-2-ylpyridin-1-ium-1-yl)methyl]benzene-1,2-diol?
The InChIKey is WODAUMXXGNKEFF-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H19NO2/c1-3-12(2)14-6-8-17(9-7-14)11-13-4-5-15(18)16(19)10-13/h4-10,12H,3,11H2,1-2H3,(H-,18,19)/p+1.
What are the key properties of 4-[(4-butan-2-ylpyridin-1-ium-1-yl)methyl]benzene-1,2-diol?
4-[(4-butan-2-ylpyridin-1-ium-1-yl)methyl]benzene-1,2-diol has a molecular weight of 258.34 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-butan-2-ylpyridin-1-ium-1-yl)methyl]benzene-1,2-diol is sourced from PubChem (CID 134553375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).