4-(hydroxymethyl)-2-methyl-5-(pyridin-1-ium-1-ylmethyl)pyridin-3-ol

C13H15N2O2+ — CID 2776820

IUPAC4-(hydroxymethyl)-2-methyl-5-(pyridin-1-ium-1-ylmethyl)pyridin-3-ol
SMILESCc1ncc(C[n+]2ccccc2)c(CO)c1O
InChIInChI=1S/C13H14N2O2/c1-10-13(17)12(9-16)11(7-14-10)8-15-5-3-2-4-6-15/h2-7,16H,8-9H2,1H3/p+1
InChIKeyCQHWEIZPDAYXJS-UHFFFAOYSA-O
MW231.28 g/mol
LogP0.92
Rot. Bonds3

About 4-(hydroxymethyl)-2-methyl-5-(pyridin-1-ium-1-ylmethyl)pyridin-3-ol

4-(hydroxymethyl)-2-methyl-5-(pyridin-1-ium-1-ylmethyl)pyridin-3-ol (PubChem CID 2776820) has the molecular formula C13H15N2O2+ and a molecular weight of 231.28 g/mol. Its IUPAC name is 4-(hydroxymethyl)-2-methyl-5-(pyridin-1-ium-1-ylmethyl)pyridin-3-ol.

Molecular Properties

Compound Name4-(hydroxymethyl)-2-methyl-5-(pyridin-1-ium-1-ylmethyl)pyridin-3-ol
PubChem CID2776820
Molecular FormulaC13H15N2O2+
Molecular Weight231.28 g/mol
Exact Mass231.11
IUPAC Name4-(hydroxymethyl)-2-methyl-5-(pyridin-1-ium-1-ylmethyl)pyridin-3-ol
SMILESCc1ncc(C[n+]2ccccc2)c(CO)c1O
InChIInChI=1S/C13H14N2O2/c1-10-13(17)12(9-16)11(7-14-10)8-15-5-3-2-4-6-15/h2-7,16H,8-9H2,1H3/p+1
InChIKeyCQHWEIZPDAYXJS-UHFFFAOYSA-O
XLogP0.92
TPSA57.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.28
LogP ≤ 50.92
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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Frequently Asked Questions

What is the IUPAC name of 4-(hydroxymethyl)-2-methyl-5-(pyridin-1-ium-1-ylmethyl)pyridin-3-ol?
The IUPAC name of 4-(hydroxymethyl)-2-methyl-5-(pyridin-1-ium-1-ylmethyl)pyridin-3-ol (CID 2776820) is 4-(hydroxymethyl)-2-methyl-5-(pyridin-1-ium-1-ylmethyl)pyridin-3-ol.
What is the SMILES notation for 4-(hydroxymethyl)-2-methyl-5-(pyridin-1-ium-1-ylmethyl)pyridin-3-ol?
The canonical SMILES for 4-(hydroxymethyl)-2-methyl-5-(pyridin-1-ium-1-ylmethyl)pyridin-3-ol is Cc1ncc(C[n+]2ccccc2)c(CO)c1O.
What is the InChIKey of 4-(hydroxymethyl)-2-methyl-5-(pyridin-1-ium-1-ylmethyl)pyridin-3-ol?
The InChIKey is CQHWEIZPDAYXJS-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H14N2O2/c1-10-13(17)12(9-16)11(7-14-10)8-15-5-3-2-4-6-15/h2-7,16H,8-9H2,1H3/p+1.
What are the key properties of 4-(hydroxymethyl)-2-methyl-5-(pyridin-1-ium-1-ylmethyl)pyridin-3-ol?
4-(hydroxymethyl)-2-methyl-5-(pyridin-1-ium-1-ylmethyl)pyridin-3-ol has a molecular weight of 231.28 g/mol, XLogP of 0.92, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)-2-methyl-5-(pyridin-1-ium-1-ylmethyl)pyridin-3-ol is sourced from PubChem (CID 2776820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).