1-ethyl-2-(hydroxymethyl)-6-methylpyridin-1-ium-3,4-diol chloride

C9H14ClNO3 — CID 10751372

IUPAC1-ethyl-2-(hydroxymethyl)-6-methylpyridin-1-ium-3,4-diol chloride
SMILESCC[n+]1c(C)cc(O)c(O)c1CO.[Cl-]
InChIInChI=1S/C9H13NO3.ClH/c1-3-10-6(2)4-8(12)9(13)7(10)5-11;/h4,11,13H,3,5H2,1-2H3;1H
InChIKeyGLEBEWUWFKPXDK-UHFFFAOYSA-N
MW219.67 g/mol
LogP-2.79
Rot. Bonds2

About 1-ethyl-2-(hydroxymethyl)-6-methylpyridin-1-ium-3,4-diol chloride

1-ethyl-2-(hydroxymethyl)-6-methylpyridin-1-ium-3,4-diol chloride (PubChem CID 10751372) has the molecular formula C9H14ClNO3 and a molecular weight of 219.67 g/mol. Its IUPAC name is 1-ethyl-2-(hydroxymethyl)-6-methylpyridin-1-ium-3,4-diol chloride.

Molecular Properties

Compound Name1-ethyl-2-(hydroxymethyl)-6-methylpyridin-1-ium-3,4-diol chloride
PubChem CID10751372
Molecular FormulaC9H14ClNO3
Molecular Weight219.67 g/mol
Exact Mass219.07
IUPAC Name1-ethyl-2-(hydroxymethyl)-6-methylpyridin-1-ium-3,4-diol chloride
SMILESCC[n+]1c(C)cc(O)c(O)c1CO.[Cl-]
InChIInChI=1S/C9H13NO3.ClH/c1-3-10-6(2)4-8(12)9(13)7(10)5-11;/h4,11,13H,3,5H2,1-2H3;1H
InChIKeyGLEBEWUWFKPXDK-UHFFFAOYSA-N
XLogP-2.79
TPSA64.57 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.67
LogP ≤ 5-2.79
H-Bond Donors ≤ 53
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 1-ethyl-2-(hydroxymethyl)-6-methylpyridin-1-ium-3,4-diol chloride?
The IUPAC name of 1-ethyl-2-(hydroxymethyl)-6-methylpyridin-1-ium-3,4-diol chloride (CID 10751372) is 1-ethyl-2-(hydroxymethyl)-6-methylpyridin-1-ium-3,4-diol chloride.
What is the SMILES notation for 1-ethyl-2-(hydroxymethyl)-6-methylpyridin-1-ium-3,4-diol chloride?
The canonical SMILES for 1-ethyl-2-(hydroxymethyl)-6-methylpyridin-1-ium-3,4-diol chloride is CC[n+]1c(C)cc(O)c(O)c1CO.[Cl-].
What is the InChIKey of 1-ethyl-2-(hydroxymethyl)-6-methylpyridin-1-ium-3,4-diol chloride?
The InChIKey is GLEBEWUWFKPXDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3.ClH/c1-3-10-6(2)4-8(12)9(13)7(10)5-11;/h4,11,13H,3,5H2,1-2H3;1H.
What are the key properties of 1-ethyl-2-(hydroxymethyl)-6-methylpyridin-1-ium-3,4-diol chloride?
1-ethyl-2-(hydroxymethyl)-6-methylpyridin-1-ium-3,4-diol chloride has a molecular weight of 219.67 g/mol, XLogP of -2.79, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(hydroxymethyl)-6-methylpyridin-1-ium-3,4-diol chloride is sourced from PubChem (CID 10751372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).