5-(hydroxymethyl)-2-methyl-1-oxido-4-[(E)-propoxyiminomethyl]pyridin-1-ium-3-ol

C11H16N2O4 — CID 135697388

IUPAC5-(hydroxymethyl)-2-methyl-1-oxido-4-[(E)-propoxyiminomethyl]pyridin-1-ium-3-ol
SMILESCCCO/N=C/c1c(CO)c[n+]([O-])c(C)c1O
InChIInChI=1S/C11H16N2O4/c1-3-4-17-12-5-10-9(7-14)6-13(16)8(2)11(10)15/h5-6,14-15H,3-4,7H2,1-2H3/b12-5+
InChIKeyRPXGFMYHDIDADB-LFYBBSHMSA-N
MW240.26 g/mol
LogP0.59
Rot. Bonds5

About 5-(hydroxymethyl)-2-methyl-1-oxido-4-[(E)-propoxyiminomethyl]pyridin-1-ium-3-ol

5-(hydroxymethyl)-2-methyl-1-oxido-4-[(E)-propoxyiminomethyl]pyridin-1-ium-3-ol (PubChem CID 135697388) has the molecular formula C11H16N2O4 and a molecular weight of 240.26 g/mol. Its IUPAC name is 5-(hydroxymethyl)-2-methyl-1-oxido-4-[(E)-propoxyiminomethyl]pyridin-1-ium-3-ol.

Molecular Properties

Compound Name5-(hydroxymethyl)-2-methyl-1-oxido-4-[(E)-propoxyiminomethyl]pyridin-1-ium-3-ol
PubChem CID135697388
Molecular FormulaC11H16N2O4
Molecular Weight240.26 g/mol
Exact Mass240.11
IUPAC Name5-(hydroxymethyl)-2-methyl-1-oxido-4-[(E)-propoxyiminomethyl]pyridin-1-ium-3-ol
SMILESCCCO/N=C/c1c(CO)c[n+]([O-])c(C)c1O
InChIInChI=1S/C11H16N2O4/c1-3-4-17-12-5-10-9(7-14)6-13(16)8(2)11(10)15/h5-6,14-15H,3-4,7H2,1-2H3/b12-5+
InChIKeyRPXGFMYHDIDADB-LFYBBSHMSA-N
XLogP0.59
TPSA88.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(hydroxymethyl)-2-methyl-1-oxido-4-[(E)-propoxyiminomethyl]pyridin-1-ium-3-ol?
The IUPAC name of 5-(hydroxymethyl)-2-methyl-1-oxido-4-[(E)-propoxyiminomethyl]pyridin-1-ium-3-ol (CID 135697388) is 5-(hydroxymethyl)-2-methyl-1-oxido-4-[(E)-propoxyiminomethyl]pyridin-1-ium-3-ol.
What is the SMILES notation for 5-(hydroxymethyl)-2-methyl-1-oxido-4-[(E)-propoxyiminomethyl]pyridin-1-ium-3-ol?
The canonical SMILES for 5-(hydroxymethyl)-2-methyl-1-oxido-4-[(E)-propoxyiminomethyl]pyridin-1-ium-3-ol is CCCO/N=C/c1c(CO)c[n+]([O-])c(C)c1O.
What is the InChIKey of 5-(hydroxymethyl)-2-methyl-1-oxido-4-[(E)-propoxyiminomethyl]pyridin-1-ium-3-ol?
The InChIKey is RPXGFMYHDIDADB-LFYBBSHMSA-N. The full InChI is InChI=1S/C11H16N2O4/c1-3-4-17-12-5-10-9(7-14)6-13(16)8(2)11(10)15/h5-6,14-15H,3-4,7H2,1-2H3/b12-5+.
What are the key properties of 5-(hydroxymethyl)-2-methyl-1-oxido-4-[(E)-propoxyiminomethyl]pyridin-1-ium-3-ol?
5-(hydroxymethyl)-2-methyl-1-oxido-4-[(E)-propoxyiminomethyl]pyridin-1-ium-3-ol has a molecular weight of 240.26 g/mol, XLogP of 0.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxymethyl)-2-methyl-1-oxido-4-[(E)-propoxyiminomethyl]pyridin-1-ium-3-ol is sourced from PubChem (CID 135697388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).