4-[2-[(E)-hydroxyiminomethyl]-1-methylpyridin-1-ium-4-yl]butan-1-ol

C11H17N2O2+ — CID 162470028

IUPAC4-[2-[(E)-hydroxyiminomethyl]-1-methylpyridin-1-ium-4-yl]butan-1-ol
SMILESC[n+]1ccc(CCCCO)cc1/C=N/O
InChIInChI=1S/C11H16N2O2/c1-13-6-5-10(4-2-3-7-14)8-11(13)9-12-15/h5-6,8-9,14H,2-4,7H2,1H3/p+1
InChIKeyIGLMURDLOCSGLM-UHFFFAOYSA-O
MW209.27 g/mol
LogP0.63
Rot. Bonds5

About 4-[2-[(E)-hydroxyiminomethyl]-1-methylpyridin-1-ium-4-yl]butan-1-ol

4-[2-[(E)-hydroxyiminomethyl]-1-methylpyridin-1-ium-4-yl]butan-1-ol (PubChem CID 162470028) has the molecular formula C11H17N2O2+ and a molecular weight of 209.27 g/mol. Its IUPAC name is 4-[2-[(E)-hydroxyiminomethyl]-1-methylpyridin-1-ium-4-yl]butan-1-ol.

Molecular Properties

Compound Name4-[2-[(E)-hydroxyiminomethyl]-1-methylpyridin-1-ium-4-yl]butan-1-ol
PubChem CID162470028
Molecular FormulaC11H17N2O2+
Molecular Weight209.27 g/mol
Exact Mass209.13
IUPAC Name4-[2-[(E)-hydroxyiminomethyl]-1-methylpyridin-1-ium-4-yl]butan-1-ol
SMILESC[n+]1ccc(CCCCO)cc1/C=N/O
InChIInChI=1S/C11H16N2O2/c1-13-6-5-10(4-2-3-7-14)8-11(13)9-12-15/h5-6,8-9,14H,2-4,7H2,1H3/p+1
InChIKeyIGLMURDLOCSGLM-UHFFFAOYSA-O
XLogP0.63
TPSA56.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.27
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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

(NE)-N-[[1-methyl-4-(trifluoromethyl)pyridin-1-ium-2-yl]methylidene]hydroxylamine
CID 146317491
8-[1-(8-hydroxyoctyl)pyridin-1-ium-4-yl]octan-1-ol
CID 146193284
ethyl 2-[(E)-hydroxyiminomethyl]-1-methylpyridin-1-ium-4-carboxylate
CID 135467733
3-[2-[(E)-hydroxyiminomethyl]-4-pyridinyl]propan-1-ol
CID 146317492
N-hexyl-2-(hydroxyiminomethyl)-1-methylpyridin-1-ium-4-carboxamide
CID 3793179
4-dodecyl-2-[(E)-hydroxyiminomethyl]phenol
CID 135441937
(NE)-N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine acetate
CID 135959466
4-(4-propylphenyl)butan-1-ol
CID 10511962
N-[(2-fluoro-1-methylpyridin-1-ium-4-yl)methylidene]hydroxylamine
CID 136746111
4-(3-iodo-4-methylphenyl)butan-1-ol
CID 118689194
3-(4-hydroxybutyl)phenol
CID 19991537
hydrogen sulfate;(NE)-N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine
CID 135959467

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(E)-hydroxyiminomethyl]-1-methylpyridin-1-ium-4-yl]butan-1-ol?
The IUPAC name of 4-[2-[(E)-hydroxyiminomethyl]-1-methylpyridin-1-ium-4-yl]butan-1-ol (CID 162470028) is 4-[2-[(E)-hydroxyiminomethyl]-1-methylpyridin-1-ium-4-yl]butan-1-ol.
What is the SMILES notation for 4-[2-[(E)-hydroxyiminomethyl]-1-methylpyridin-1-ium-4-yl]butan-1-ol?
The canonical SMILES for 4-[2-[(E)-hydroxyiminomethyl]-1-methylpyridin-1-ium-4-yl]butan-1-ol is C[n+]1ccc(CCCCO)cc1/C=N/O.
What is the InChIKey of 4-[2-[(E)-hydroxyiminomethyl]-1-methylpyridin-1-ium-4-yl]butan-1-ol?
The InChIKey is IGLMURDLOCSGLM-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H16N2O2/c1-13-6-5-10(4-2-3-7-14)8-11(13)9-12-15/h5-6,8-9,14H,2-4,7H2,1H3/p+1.
What are the key properties of 4-[2-[(E)-hydroxyiminomethyl]-1-methylpyridin-1-ium-4-yl]butan-1-ol?
4-[2-[(E)-hydroxyiminomethyl]-1-methylpyridin-1-ium-4-yl]butan-1-ol has a molecular weight of 209.27 g/mol, XLogP of 0.63, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(E)-hydroxyiminomethyl]-1-methylpyridin-1-ium-4-yl]butan-1-ol is sourced from PubChem (CID 162470028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).