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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Related Compounds

4-bromo-5-(hydroxymethyl)-2-methyl-1-oxidopyridin-1-ium-3-ol
CID 90680082
(E)-1-(1-oxidopyridin-1-ium-4-yl)-N-propoxymethanimine
CID 20844933
4-chloro-5-methyl-2-[(E)-propoxyiminomethyl]phenol
CID 135674639
ethyl 2-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-[(E)-(pyrimidin-2-ylhydrazinylidene)methyl]pyridin-1-ium-1-yl]acetate perchlorate
CID 135493621
(E)-N-propoxyprop-2-en-1-imine
CID 10057470
5-(hydroxymethyl)-2-methyl-4-[2-(4-methylphenoxy)ethyliminomethyl]pyridin-3-ol
CID 135828679
ethyl N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]carbamate;hydrochloride
CID 135764993
1-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-2-propylguanidine
CID 145151325
5-(hydroxymethyl)-2-methyl-4-(2-methylpropyliminomethyl)pyridin-3-ol
CID 137100245
4-ethoxy-N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzenesulfonamide
CID 2643211
(2R,3R,4R,5S)-6-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]hexane-1,2,3,4,5-pentol
CID 136703461
N,N-diethyl-3-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-4-methylbenzenesulfonamide
CID 135828796

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).