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

C8H12ClNO3 — CID 10536251

IUPAC1-ethyl-2-(hydroxymethyl)pyridin-1-ium-3,4-diol chloride
SMILESCC[n+]1ccc(O)c(O)c1CO.[Cl-]
InChIInChI=1S/C8H11NO3.ClH/c1-2-9-4-3-7(11)8(12)6(9)5-10;/h3-4,10,12H,2,5H2,1H3;1H
InChIKeyZTHOMUSKHDZSAZ-UHFFFAOYSA-N
MW205.64 g/mol
LogP-3.10
Rot. Bonds2

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

1-ethyl-2-(hydroxymethyl)pyridin-1-ium-3,4-diol chloride (PubChem CID 10536251) has the molecular formula C8H12ClNO3 and a molecular weight of 205.64 g/mol. Its IUPAC name is 1-ethyl-2-(hydroxymethyl)pyridin-1-ium-3,4-diol chloride.

Molecular Properties

Compound Name1-ethyl-2-(hydroxymethyl)pyridin-1-ium-3,4-diol chloride
PubChem CID10536251
Molecular FormulaC8H12ClNO3
Molecular Weight205.64 g/mol
Exact Mass205.05
IUPAC Name1-ethyl-2-(hydroxymethyl)pyridin-1-ium-3,4-diol chloride
SMILESCC[n+]1ccc(O)c(O)c1CO.[Cl-]
InChIInChI=1S/C8H11NO3.ClH/c1-2-9-4-3-7(11)8(12)6(9)5-10;/h3-4,10,12H,2,5H2,1H3;1H
InChIKeyZTHOMUSKHDZSAZ-UHFFFAOYSA-N
XLogP-3.10
TPSA64.57 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.64
LogP ≤ 5-3.10
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)pyridin-1-ium-3,4-diol chloride?
The IUPAC name of 1-ethyl-2-(hydroxymethyl)pyridin-1-ium-3,4-diol chloride (CID 10536251) is 1-ethyl-2-(hydroxymethyl)pyridin-1-ium-3,4-diol chloride.
What is the SMILES notation for 1-ethyl-2-(hydroxymethyl)pyridin-1-ium-3,4-diol chloride?
The canonical SMILES for 1-ethyl-2-(hydroxymethyl)pyridin-1-ium-3,4-diol chloride is CC[n+]1ccc(O)c(O)c1CO.[Cl-].
What is the InChIKey of 1-ethyl-2-(hydroxymethyl)pyridin-1-ium-3,4-diol chloride?
The InChIKey is ZTHOMUSKHDZSAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3.ClH/c1-2-9-4-3-7(11)8(12)6(9)5-10;/h3-4,10,12H,2,5H2,1H3;1H.
What are the key properties of 1-ethyl-2-(hydroxymethyl)pyridin-1-ium-3,4-diol chloride?
1-ethyl-2-(hydroxymethyl)pyridin-1-ium-3,4-diol chloride has a molecular weight of 205.64 g/mol, XLogP of -3.10, 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)pyridin-1-ium-3,4-diol chloride is sourced from PubChem (CID 10536251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).