3-hydroxyimino-4-(1-methylpiperidin-1-ium-1-yl)butan-2-one iodide

C10H19IN2O2 — CID 6400958

IUPAC3-hydroxyimino-4-(1-methylpiperidin-1-ium-1-yl)butan-2-one iodide
SMILESCC(=O)C(C[N+]1(C)CCCCC1)=NO.[I-]
InChIInChI=1S/C10H18N2O2.HI/c1-9(13)10(11-14)8-12(2)6-4-3-5-7-12;/h3-8H2,1-2H3;1H
InChIKeyGIFJOMFHXLUEIM-UHFFFAOYSA-N
MW326.18 g/mol
LogP-1.96
Rot. Bonds3

About 3-hydroxyimino-4-(1-methylpiperidin-1-ium-1-yl)butan-2-one iodide

3-hydroxyimino-4-(1-methylpiperidin-1-ium-1-yl)butan-2-one iodide (PubChem CID 6400958) has the molecular formula C10H19IN2O2 and a molecular weight of 326.18 g/mol. Its IUPAC name is 3-hydroxyimino-4-(1-methylpiperidin-1-ium-1-yl)butan-2-one iodide.

Molecular Properties

Compound Name3-hydroxyimino-4-(1-methylpiperidin-1-ium-1-yl)butan-2-one iodide
PubChem CID6400958
Molecular FormulaC10H19IN2O2
Molecular Weight326.18 g/mol
Exact Mass326.05
IUPAC Name3-hydroxyimino-4-(1-methylpiperidin-1-ium-1-yl)butan-2-one iodide
SMILESCC(=O)C(C[N+]1(C)CCCCC1)=NO.[I-]
InChIInChI=1S/C10H18N2O2.HI/c1-9(13)10(11-14)8-12(2)6-4-3-5-7-12;/h3-8H2,1-2H3;1H
InChIKeyGIFJOMFHXLUEIM-UHFFFAOYSA-N
XLogP-1.96
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.18
LogP ≤ 5-1.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxyimino-4-(1-methylpiperidin-1-ium-1-yl)butan-2-one iodide?
The IUPAC name of 3-hydroxyimino-4-(1-methylpiperidin-1-ium-1-yl)butan-2-one iodide (CID 6400958) is 3-hydroxyimino-4-(1-methylpiperidin-1-ium-1-yl)butan-2-one iodide.
What is the SMILES notation for 3-hydroxyimino-4-(1-methylpiperidin-1-ium-1-yl)butan-2-one iodide?
The canonical SMILES for 3-hydroxyimino-4-(1-methylpiperidin-1-ium-1-yl)butan-2-one iodide is CC(=O)C(C[N+]1(C)CCCCC1)=NO.[I-].
What is the InChIKey of 3-hydroxyimino-4-(1-methylpiperidin-1-ium-1-yl)butan-2-one iodide?
The InChIKey is GIFJOMFHXLUEIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O2.HI/c1-9(13)10(11-14)8-12(2)6-4-3-5-7-12;/h3-8H2,1-2H3;1H.
What are the key properties of 3-hydroxyimino-4-(1-methylpiperidin-1-ium-1-yl)butan-2-one iodide?
3-hydroxyimino-4-(1-methylpiperidin-1-ium-1-yl)butan-2-one iodide has a molecular weight of 326.18 g/mol, XLogP of -1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxyimino-4-(1-methylpiperidin-1-ium-1-yl)butan-2-one iodide is sourced from PubChem (CID 6400958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).